The CSV file with compounds approved for a chemogenomic set can be downloaded from here.
The CSV file also including compounds not included in the final chemogenomic set can be downloaded from here.
Compound name
Protein family
Target name
Affinity Biochemical (nM)
Affinity On-target Cellular (nM)
Chemogenomic Set
Recommended Concentration
More
Rapamycin
Protein Kinase
MTOR
Kd = 0.6
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001789a
SMILES
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
InChIKey
QFJCIRLUMZQUOT-BLBZBZKNSA-N
NCBI gene ID
UniProt ID
Synonyms
RAFT1, RAPT1, FLJ44809
Mode of action
Inhibitor
Affinity biochemical assay type
Binding assay (FKBP12 site of mTOR)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Millipore)
Selectivity platform number of targets
468
Selectivity remarks
Screened at 10 µM, closest targets as % of residual activity: MTOR (4%), ALK (32%), NTRK1 (41%), RPS6A3 (44%);
Screened at 1 µM against 69 kinases, closest targets as % of control: MELK (74%), MAPK14 (75%), full screening data available in paper, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2267365/;
Screened at 1 µM against 69 kinases, closest targets as % of control: MELK (74%), MAPK14 (75%), full screening data available in paper, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2267365/;
Selectivity Source Knowledge
Compound image 
AZD9496
Nuclear Receptors
NR3A1
IC50 0 0.28
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0001793a
SMILES
C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3F)/C=C/C(=O)O)F)NC4=CC=CC=C24
InChIKey
DFBDRVGWBHBJNR-BBNFHIFMSA-N
NCBI gene ID
UniProt ID
Mode of action
Antagonist (Degrader)
Affinity on-target cellular assay type
Immunostaining multiplexed cell assay (MCF-7 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 540 nM (NR3C3) reported in literature
Selectivity Source Knowledge
Compound image 
MK-8033
Protein Kinase
MET
IC50 = 1.3
IC50 = 29
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001851a
SMILES
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1
InChIKey
VMJFTOSOFDEKTM-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
HGFR, RCCP2, DFNB97
Mode of action
inhibitor
Affinity biochemical assay type
TR-FRET assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Western Blot assay (phosphorylation of Y1349 of c-Met in the c-Met-dependent gastric cancer cell line GTL-16)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Millipore)
Selectivity platform number of targets
221
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: MET(95%), RON(93%), MER (67%), FLT4(63%), FGFR3(62%), FES(60%), full screening data available in supplemental information, Table S2; In-vitro follow up of closest targets (TR-FRET assay): IC50(MER) = 880 nM, IC50(FLT4) = 920 nM, IC50(FGFR3) = 1000 nM, IC50(FGFR3) = 1700 nM, IC50(KDR) = 1700 nM, IC50(FES) >10000 nM, https://pubmed.ncbi.nlm.nih.gov/23379595/;
Selectivity Source Knowledge
Compound image 
MK-8033
Protein Kinase
MST1R
IC50 = 7
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001851a
SMILES
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1
InChIKey
VMJFTOSOFDEKTM-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
CDw136, CD136
Mode of action
inhibitor
Affinity biochemical assay type
TR-FRET assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Millipore)
Selectivity platform number of targets
221
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: MET(95%), RON(93%), MER (67%), FLT4(63%), FGFR3(62%), FES(60%), full screening data available in supplemental information, Table S2; In-vitro follow up of closest targets (TR-FRET assay): IC50(MER) = 880 nM, IC50(FLT4) = 920 nM, IC50(FGFR3) = 1000 nM, IC50(FGFR3) = 1700 nM, IC50(KDR) = 1700 nM, IC50(FES) >10000 nM, https://pubmed.ncbi.nlm.nih.gov/23379595/;
Selectivity Source Knowledge
Compound image 
NIK SMI1
Protein Kinase
MAP3K14
IC50 = 0.23
IC50 = 34
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001854a
SMILES
COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1
InChIKey
LQSHXYHWYGKAMX-FQEVSTJZSA-N
NCBI gene ID
UniProt ID
Synonyms
NIK, HSNIK, FTDCR1B, HS
Mode of action
Inhibitor
Affinity biochemical assay type
FP assay (using 10 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Cellular NF-κB reporter assay (Dual Glo luciferase detection system, NFκB-LUC, Promega, HEK293 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (literature)
Selectivity platform number of targets
228
Selectivity remarks
Screened at 100 nM, closest targets as % of inhibition: NIK (99.7%), KHS1(77.2%), full screening data available in supporting information, compound 4f;
Selectivity Source Knowledge
Compound image 
AMG 18
Protein Kinase
ERN1
IC50 = 5.9
IC50 = 99
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001858aCl
SMILES
Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl
InChIKey
XMWUCMFVDXDRDE-NRFANRHFSA-N
NCBI gene ID
UniProt ID
Synonyms
IRE1, IRE1P
Mode of action
Allosteric Inhibitor
Affinity biochemical assay type
Enzymatic assay (IRE1α∗ RNase activity assay)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
XBP1-Luc cell assay (Bright-Glo Luciferase Assay System, Promega, using HT1080-CMV-XBP1-Luciferase cells)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Reaction Biology)
Selectivity platform number of targets
365
Selectivity remarks
Screened at 1 µM, closest targets as % of enzymatic activity: ERN1(2.32%), ERN2(39.56%), JANK2(54.33%), full screening data available as supporting information; Screened at 1 µM against 100 kinases (DiscoveRX KINOMEscan), closest targets as % of control: HIPK1 (54%), full screening data available as supporting information, https://pubs.acs.org/doi/10.1021/ml500315b;
Selectivity Source Knowledge
Compound image 
Pexidartinib
Protein Kinase
CSF1R
IC50 = 20
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001865a
SMILES
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey
JGWRKYUXBBNENE-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
C-FMS, CSFR, CD115
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Invitrogen SelectScreen™ profiling service)
Selectivity platform number of targets
226
Selectivity remarks
Screened at 1 µM, in-vitro potency of the closest target in the screen: IC50(FLT3) = 160 nM, IC50(KDR) = 350 nM, IC50(LCK) = 860 nM, IC50(FLT1) = 880 nM, IC50(NTRK3) = 890 nM; In-vitro potency (Kinobeads assay): Kd(PRKCQ) = 6 nM, Kd(FLT3) = 55 nM, https://www.science.org/doi/10.1126/science.aan4368;
Selectivity Source Knowledge
Compound image 
Pexidartinib
Protein Kinase
KIT
IC50 = 10
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001865a
SMILES
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey
JGWRKYUXBBNENE-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
CD117, SCFR, C-Kit
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Invitrogen SelectScreen™ profiling service)
Selectivity platform number of targets
226
Selectivity remarks
Screened at 1 µM, in-vitro potency of the closest target in the screen: IC50(FLT3) = 160 nM, IC50(KDR) = 350 nM, IC50(LCK) = 860 nM, IC50(FLT1) = 880 nM, IC50(NTRK3) = 890 nM; In-vitro potency (Kinobeads assay): Kd(PRKCQ) = 6 nM, Kd(FLT3) = 55 nM, https://www.science.org/doi/10.1126/science.aan4368;
Selectivity Source Knowledge
Compound image 
BIIB068
Protein Kinase
BTK
Kd = 0.3
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001868a
SMILES
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIKey
BMWMKGNVAMXXCH-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
ATK, XLA, PSCTK1
Mode of action
inhibitor
Affinity biochemical assay type
Competition-binding assay (DiscoverX)
Affinity Biochemical Source Knowledge
Selectivity platform
KINOMEscan (DiscoverX)
Selectivity platform number of targets
395
Selectivity remarks
Screened at 1 µM, closest targets as % of contr.: MAP3K19 (9%), AAK1 (22%), ABL1(21%), BMP2K (18%), BTK (2.9%), CDKL2 (15%), JAK1 (29%), MST4 (42%), NLK(46%), PIP5K1A (28%), RIOK1 (17%), RIOK3 (19%), RPS6KA5 (42%), SRC (31%), STK16 (23%), TEC (46%), TIE1 (46%), TYK2 (47%); In-vitro potency of closest targets (Competition-binding assay, DiscoverX): Kd(AAK1) = 430 nM, Kd(BMP2K) = 1100 nM, Kd(BTK) = 0.3 nM, Kd(CDKL2) = 420 nM, Kd(JAK2) = 460 nM, Kd(PIP5K1A) >10000 nM, Kd(RIOK1) = 1200 nM, Kd(RIOK2) = 2400 nM, Kd(CDK7) = 880 nM, Kd(MAP3K19) = 130 nM, https://pubmed.ncbi.nlm.nih.gov/32696648/; Screened at 10 µM against 68 non-kinase targets, in-vitro potency of closest targets: IC50(A3) = 4.2 µM, IC50(H2) = 26.5 µM, https://pubmed.ncbi.nlm.nih.gov/32696648/;
Selectivity Source Knowledge
Compound image 
Fenebrutinib
Protein Kinase
BTK
Ki = 0.91
IC50 = 11
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001870a
SMILES
C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey
WNEODWDFDXWOLU-QHCPKHFHSA-N
NCBI gene ID
UniProt ID
Synonyms
ATK, XLA, PSCTK1
Mode of action
Inhibitor
Affinity biochemical assay type
Biochemical assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Human Ex Vivo Whole-Blood Phospho-BTK Assay (phospho-BTK (pBTK)(Y223) detection)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Invitrogen SelectScreen Kinase Profiling Services, Thermo Fisher Scientific)
Selectivity platform number of targets
221
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: SRC (>50%), FGR (>50%), BMX (>50%); Screened at 1 µM against 286 kinases, SelectScreen panel (ThermoFisher, Madison, WI), closest targets as % of inhibition: BTK (99%), BMX (56%), FGR (69%), SRC(70%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/29457982/; In-vitro potency (enzymatic assay): IC50(YES) >1 µM, IC50(NTRK2) >1 µM, IC50(NTRK1) >1 µM, IC50(TXK) >1 µM, IC50(TNK2) >1 µM, IC50(TEC) >1 µM, IC50(STK16) >1 µM, IC50(SRM) >1 µM, IC50(ROS) >1 µM, IC50(RIPK2) >1 µM, IC50(RET) >1 µM, IC50(MUSK) >1 µM, IC50(LYN) >1 µM, IC50(LCK) >1 µM, IC50(JAK3) >1 µM, IC50(ITK) >1 µM, IC50(IG1FR) >1 µM, IC50(HCK) >1 µM, IC50(FRK) >1 µM, IC50(FLT3) >1 µM, IC50(EPHB1) >1 µM, IC50(EPHA7) >1 µM, IC50(EPHA1) >1 µM, IC50(ERBB4) >1 µM, IC50(ERBB2) >1 µM, IC50(EGFR) >1 µM, IC50(CSK) >1 µM, IC50(BRK) >1 µM, IC50(BLK) >1 µM, IC50(FGR) = 0.381 µM, IC50(BMX) = 0.351 µM, IC50(SRC) = 0.302 µM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01712;
Selectivity Source Knowledge
Compound image 
SGC-CK2-2
Protein Kinase
CSNK2A1
IC50 = 3
IC50 = 920
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001873a
SMILES
O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
InChIKey
HEVVNKYNJCSHFA-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
Cka1, Cka2
Mode of action
Inhibitor
Negative control
SGC-CK2-2N
Affinity biochemical assay type
Enzymatic assay (Eurofins)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
NanoBRET assay (intact HEK293T cells)
Affinity on-target cellular source knowledge
Selectivity platform
DiscoverX scanMAX assay
Selectivity platform number of targets
403
Selectivity remarks
Screened at 1 µM, closest targets as % of control: CSNK2A1 (0.1%), CK2A2 (0.2%), DAPK3 (6.5%), HIPK1 (10%), DAPK2 (11%), HIPK3 (16%), MYLK4 (20%), PIK3CG (23%), PIK3C2G (25%), DYRK1A (28%), HIPK2 (30%), DRAK2 (30%), YSK4 (34%), https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DAPK3) = 1500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK1) = 1800 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DAPK2) = 1500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK3) = 900 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(MYLK4) > 10000 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(PIK3CG) = 5300 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(PIK3C2G) = 4500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DYRK1A) = 760 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK2) = 600 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DRAK2) = 1800 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(YSK4) = 37000 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DAPK3) = 1500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK1) = 1800 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DAPK2) = 1500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK3) = 900 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(MYLK4) > 10000 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(PIK3CG) = 5300 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(PIK3C2G) = 4500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DYRK1A) = 760 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK2) = 600 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DRAK2) = 1800 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(YSK4) = 37000 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
Selectivity Source Knowledge
Compound image 
SGC-CK2-2
Protein Kinase
CSNK2A2
IC50 > 1
IC50 = 200
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001873a
SMILES
O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
InChIKey
HEVVNKYNJCSHFA-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
CSNK2A1, CK2alpha'
Mode of action
Inhibitor
Negative control
SGC-CK2-2N
Affinity biochemical assay type
Enzymatic assay (Eurofins)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
NanoBRET assay (intact HEK293T cells)
Affinity on-target cellular source knowledge
Selectivity platform
DiscoverX scanMAX assay
Selectivity platform number of targets
403
Selectivity remarks
Screened at 1 µM, closest targets as % of control: CSNK2A1 (0.1%), CK2A2 (0.2%), DAPK3 (6.5%), HIPK1 (10%), DAPK2 (11%), HIPK3 (16%), MYLK4 (20%), PIK3CG (23%), PIK3C2G (25%), DYRK1A (28%), HIPK2 (30%), DRAK2 (30%), YSK4 (34%), https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DAPK3) = 1500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK1) = 1800 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DAPK2) = 1500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK3) = 900 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(MYLK4) > 10000 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(PIK3CG) = 5300 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(PIK3C2G) = 4500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DYRK1A) = 760 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK2) = 600 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DRAK2) = 1800 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(YSK4) = 37000 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DAPK3) = 1500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK1) = 1800 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DAPK2) = 1500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK3) = 900 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(MYLK4) > 10000 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(PIK3CG) = 5300 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(PIK3C2G) = 4500 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DYRK1A) = 760 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(HIPK2) = 600 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(DRAK2) = 1800 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(YSK4) = 37000 nM, https://pubs.acs.org/doi/10.1021/acsmedchemlett.2c00530;
Selectivity Source Knowledge
Compound image 
SGC-PI5P4Ky-1
Protein Kinase
PIP4K2C
Kd = 19
IC50 = 67
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001874a
SMILES
Nc1ncc2c(n1)-c1c([nH]c3ccc(C4=CCOCC4)cc13)CCC2
InChIKey
VGFHPNRWHOQLEB-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
PIP5K2C
Mode of action
Inhibitor
Negative control
SGC-PI5P4Ky-1n
Affinity biochemical assay type
Binding assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
NanoBRET assay (intact HEK293T cells)
Affinity on-target cellular source knowledge
Selectivity platform
KinomeScan (DiscoverX)
Selectivity platform number of targets
403
Selectivity remarks
Screened at 1 µM, closest targets as % of control: PIKFYVE (0%), PIP5K1C (0%), MYLK4 (0.1%), TYK2 (1.1%), PIP5K2C (1.7%), RIPK5 (6.9%), YSK4 (9.4%), DYRK1A (17%), full screening data are available as supporting information, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HTRF assay, using ATP = Km): IC50(PIP5K1C) = 840 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (ADP-Glo assay): IC50(PIKFYVE) = 12 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(PIKFYVE) = 450 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(TYK2) >10000 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HotSpot kinase assays, using ATP = Km, Reaction Biology): IC50(RIPK5) = 6100 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HotSpot kinase assays, using ATP = Km, Reaction Biology): IC50(YSK4) = 600 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(DYRK1A) = 520 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(CLK2) = 370 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(DYRK1A) >10000 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(CLK2) = 3200 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(STK16) = 1200 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HTRF assay, using ATP = Km): IC50(PIP5K1C) = 840 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (ADP-Glo assay): IC50(PIKFYVE) = 12 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(PIKFYVE) = 450 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(TYK2) >10000 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HotSpot kinase assays, using ATP = Km, Reaction Biology): IC50(RIPK5) = 6100 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HotSpot kinase assays, using ATP = Km, Reaction Biology): IC50(YSK4) = 600 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(DYRK1A) = 520 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(CLK2) = 370 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(DYRK1A) >10000 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(CLK2) = 3200 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(STK16) = 1200 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
Selectivity Source Knowledge
Compound image 
SGC-PI5P4Ky-1
Protein Kinase
MYLK4
IC50 = 12
IC50 = 14
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001874a
SMILES
Nc1ncc2c(n1)-c1c([nH]c3ccc(C4=CCOCC4)cc13)CCC2
InChIKey
VGFHPNRWHOQLEB-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
SgK085
Mode of action
Inhibitor
Negative control
SGC-PI5P4Ky-1n
Affinity biochemical assay type
HotSpot kinase assays (using ATP = Km, Reaction Biology)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
NanoBRET assay (intact HEK293T cells)
Affinity on-target cellular source knowledge
Selectivity platform
KinomeScan (DiscoverX)
Selectivity platform number of targets
403
Selectivity remarks
Screened at 1 µM, closest targets as % of control: PIKFYVE (0%), PIP5K1C (0%), MYLK4 (0.1%), TYK2 (1.1%), PIP5K2C (1.7%), RIPK5 (6.9%), YSK4 (9.4%), DYRK1A (17%), full screening data are available as supporting information, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HTRF assay, using ATP = Km): IC50(PIP5K1C) = 840 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (ADP-Glo assay): IC50(PIKFYVE) = 12 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(PIKFYVE) = 450 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(TYK2) >10000 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HotSpot kinase assays, using ATP = Km, Reaction Biology): IC50(RIPK5) = 6100 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HotSpot kinase assays, using ATP = Km, Reaction Biology): IC50(YSK4) = 600 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(DYRK1A) = 520 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(CLK2) = 370 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(DYRK1A) >10000 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(CLK2) = 3200 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(STK16) = 1200 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HTRF assay, using ATP = Km): IC50(PIP5K1C) = 840 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (ADP-Glo assay): IC50(PIKFYVE) = 12 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(PIKFYVE) = 450 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-cellular potency (NanoBRET assay, HEK293T cells): IC50(TYK2) >10000 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HotSpot kinase assays, using ATP = Km, Reaction Biology): IC50(RIPK5) = 6100 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (HotSpot kinase assays, using ATP = Km, Reaction Biology): IC50(YSK4) = 600 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(DYRK1A) = 520 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(CLK2) = 370 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(DYRK1A) >10000 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (NanoBRET assay, HEK293T cells): IC50(CLK2) = 3200 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
In-vitro potency (radiometric assay, using ATP = Km, Eurofins): IC50(STK16) = 1200 nM, https://www.sciencedirect.com/science/article/pii/S2666246922000180;
Selectivity Source Knowledge
Compound image 
GSK843
Protein Kinase
RIPK3
IC50 = 8.6
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001875a
SMILES
NC1=NC=C(C2=CC(C)=NN2C)C3=C1C(C4=CC=C(SC=N5)C5=C4)=CS3
InChIKey
BPKSNNJTKPIZKR-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
RIP3
Mode of action
Inhibitor
Affinity biochemical assay type
Fluorescence Polarization Binding Assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (enzymatic assay using 10 μM P32-Labeled ATP.)
Selectivity platform number of targets
301
Selectivity remarks
Screened at 1 µM, closest targets as % of control: ACK1 (5.4%), FYN(5.8%), ABL1 (6.7%), ABL2 (7.7%), NLK (8.5%), BRK (9.4%), PDGFRA (9.9%), LYNB (14.6%), full screening data available as supporting information
Selectivity Source Knowledge
Compound image 
SGC-PIKFYVE-1N
Protein Kinase
PIKFYVE
IC50 = 715
IC50 > 10000
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001877a
SMILES
NC1=NC2=C(CCCCC3=C2C4=C(C=CC(C5CC5)=C4)N3)C=N1
InChIKey
XIVFOAKTTGQHLJ-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
CFD, FAB1, HEL37, PIP5K, PIP5K3, ZFYVE29
Mode of action
Negative control for SGC-PIKFYVE
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
NanoBRET assay (HEK293T cells)
Affinity on-target cellular source knowledge
Selectivity platform
Kinome Scan (DiscoverX)
Selectivity platform number of targets
403
Selectivity remarks
Screened at 1 µM, closest target as % of contr.: MAST1 (32%), S-score(35) = 0.002 at 1 µM;
Selectivity Source Knowledge
Compound image 
GSK481
Protein Kinase
RIPK1
IC50 = 10
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001878a
SMILES
O=C(N[C@@H]1C(N(C2=CC=CC=C2OC1)C)=O)C3=NOC(CC4=CC=CC=C4)=C3
InChIKey
KNOUWGGQMADIBV-KRWDZBQOSA-N
NCBI gene ID
UniProt ID
Synonyms
RIP
Mode of action
Inhibitor
Affinity biochemical assay type
Fluorescence Polarization Binding Assay
Affinity Biochemical Source Knowledge
Selectivity platform
DiscoveRx KINOMEscan® kinase profile panel
Selectivity platform number of targets
456
Selectivity remarks
Screened at 10 µM, closest targets as % of control: RIPK1(100%), all other targets <50%, full screening data not available in the manuscript; Screened at 10 µM, against 318 kinases (Reaction Biology Corporation (RBC) kinase Panel), no inhibition >30%, full screening data not available in the manuscript, https://pubmed.ncbi.nlm.nih.gov/26854747/;
Selectivity Source Knowledge
Compound image 
GSK579289A
Protein Kinase
PLK1
IC50 = 1
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001879a
SMILES
C[C@H](C1=C(C=CC=C1)Cl)OC2=C(SC(N3C4=CC(OC5CCN(CC5)C)=CC=C4N=C3)=C2)C(N)=O
InChIKey
GILNGUYOGYOZMP-MRXNPFEDSA-N
NCBI gene ID
UniProt ID
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (DSF assay)
Selectivity platform number of targets
100
Selectivity remarks
Screened at 20 µM, clean profile, all targets dTm <5K;
Screened against 50 kinases, enzymatic assay, in-vitro potency of closest targets: IC50(PLK3) = 630 nM, IC50(PDGFR1B) = 420 nM, IC50(PIM1) = 310 nM, IC50(PI3KD) = 440 nM, IC50(VEGFR2) = 1200 nM, IC50(NUAK1) = 2000 nM, other kinases (not named) >1000 nM, https://pubmed.ncbi.nlm.nih.gov/19237286/;
Screened against 50 kinases, enzymatic assay, in-vitro potency of closest targets: IC50(PLK3) = 630 nM, IC50(PDGFR1B) = 420 nM, IC50(PIM1) = 310 nM, IC50(PI3KD) = 440 nM, IC50(VEGFR2) = 1200 nM, IC50(NUAK1) = 2000 nM, other kinases (not named) >1000 nM, https://pubmed.ncbi.nlm.nih.gov/19237286/;
Selectivity Source Knowledge
Compound image 
GSK579289A
Protein Kinase
NEK2
IC50 = 21
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001879a
SMILES
C[C@H](C1=C(C=CC=C1)Cl)OC2=C(SC(N3C4=CC(OC5CCN(CC5)C)=CC=C4N=C3)=C2)C(N)=O
InChIKey
GILNGUYOGYOZMP-MRXNPFEDSA-N
NCBI gene ID
UniProt ID
Synonyms
NLK1, NEK2A, RP67, PPP1R111
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (DSF assay)
Selectivity platform number of targets
100
Selectivity remarks
Screened at 20 µM, clean profile, all targets dTm <5K;
Screened against 50 kinases, enzymatic assay, in-vitro potency of closest targets: IC50(PLK3) = 630 nM, IC50(PDGFR1B) = 420 nM, IC50(PIM1) = 310 nM, IC50(PI3KD) = 440 nM, IC50(VEGFR2) = 1200 nM, IC50(NUAK1) = 2000 nM, other kinases (not named) >1000 nM, https://pubmed.ncbi.nlm.nih.gov/19237286/;
Screened against 50 kinases, enzymatic assay, in-vitro potency of closest targets: IC50(PLK3) = 630 nM, IC50(PDGFR1B) = 420 nM, IC50(PIM1) = 310 nM, IC50(PI3KD) = 440 nM, IC50(VEGFR2) = 1200 nM, IC50(NUAK1) = 2000 nM, other kinases (not named) >1000 nM, https://pubmed.ncbi.nlm.nih.gov/19237286/;
Selectivity Source Knowledge
Compound image 
GSK583
Protein Kinase
RIPK2
IC50 = 5
Kinase set
100 nM
Compound EUbOPEN ID
EUB0001882a
SMILES
CC(C)(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1)NC3=NNC4=C3C=C(C=C4)F
InChIKey
XLOGLWKOHPIJLV-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
RICK, RIP2, CARDIAK, CARD3
Mode of action
Inhibitor
Affinity biochemical assay type
Fluorescent polarization based binding assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Reaction Biology)
Selectivity platform number of targets
300
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: RIPK2 (60.6%), BRK (33.2%), full screening data available as supporting information,
Selectivity Source Knowledge
Compound image 
PF-06260933
Protein Kinase
MAP4K4
IC50 = 3.7
IC50 = 160
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001888a
SMILES
NC1=C(C2=CC=C(Cl)C=C2)C=C(C(C=N3)=CC=C3N)C=N1
InChIKey
KHPCIHZXOGHCLY-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
HGK, NIK, FLH21957
Mode of action
Inhibitor
Affinity biochemical assay type
FRET assay (conc. ATP = 10 µM)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
ELISA (inhibition of MAP4K4’s phosphorylation of serine/threonine residues on traf2, using Cell Maintenance GripTite™ 293 MSR Cells)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (ActivX assay using human peripheral blood monomuclear cells, PBMC)
Selectivity platform number of targets
150
Selectivity remarks
Screened at 1 µM and 10 µM, the closest targets as % of inhibition at 1 µM: GCK (52.7%), PIP4K2C (53.1%), HGK (83%), TNIK (97.2%), full screening data are available as supporting information,file:///C:/Users/roehm.admin/Downloads/ml5b00215_si_001.pdf;
Selectivity Source Knowledge
Compound image 
PF-06260933
Protein Kinase
TNIK
IC50 = 15
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001888a
SMILES
NC1=C(C2=CC=C(Cl)C=C2)C=C(C(C=N3)=CC=C3N)C=N1
InChIKey
KHPCIHZXOGHCLY-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
KIAA0551
Mode of action
Inhibitor
Affinity biochemical assay type
FRET assay (conc. ATP = Km)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (ActivX assay using human peripheral blood monomuclear cells, PBMC)
Selectivity platform number of targets
150
Selectivity remarks
Screened at 1 µM and 10 µM, the closest targets as % of inhibition at 1 µM: GCK (52.7%), PIP4K2C (53.1%), HGK (83%), TNIK (97.2%), full screening data are available as supporting information,file:///C:/Users/roehm.admin/Downloads/ml5b00215_si_001.pdf;
Selectivity Source Knowledge
Compound image 
PF-06260933
Protein Kinase
MINK1
IC50 = 8
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001888a
SMILES
NC1=C(C2=CC=C(Cl)C=C2)C=C(C(C=N3)=CC=C3N)C=N1
InChIKey
KHPCIHZXOGHCLY-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
B55, MINK, ZC3, MAP4K6, YSK2
Mode of action
Inhibitor
Affinity biochemical assay type
FRET assay (conc. ATP = Km)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (ActivX assay using human peripheral blood monomuclear cells, PBMC)
Selectivity platform number of targets
150
Selectivity remarks
Screened at 1 µM and 10 µM, the closest targets as % of inhibition at 1 µM: GCK (52.7%), PIP4K2C (53.1%), HGK (83%), TNIK (97.2%), full screening data are available as supporting information,file:///C:/Users/roehm.admin/Downloads/ml5b00215_si_001.pdf;
Selectivity Source Knowledge
Compound image 
XCT790
Nuclear Receptors
NR3B1
IC50 0 370
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0001889a
SMILES
COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F
InChIKey
HQFNFOOGGLSBBT-AWNIVKPZSA-N
NCBI gene ID
UniProt ID
Mode of action
Inverse Agonist
Affinity on-target cellular assay type
Gal4 reporter gene assay (CV-1 cells were cotransfected with MH 100 4x TK-Luc reporter, pCMX ?-Gal control and pCMX-GAL-ERR? expression plasmid)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): fold-activation = 5.62 (NR1C3) and 1.58 (NR5A2); Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 460 - 500 nM (AOX) reported in literature
Selectivity Source Knowledge
Compound image 
(Z)-4-Hydroxytamoxifen
Nuclear Receptors
NR3A1
IC50 0 2
Nuclear Receptor set
0.3 µM
Compound EUbOPEN ID
EUB0001891a
SMILES
CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
InChIKey
TXUZVZSFRXZGTL-QPLCGJKRSA-N
NCBI gene ID
UniProt ID
Mode of action
Antagonist
Affinity on-target cellular assay type
Reporter gene assay (U2OS cells were transfected with p(ERE)2-luc reporter and pSG5-ER? or pSG5-ER? expression plasmid) (NR3A1 and NR3A2), Gal4 reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 0.3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 6500 nM (PLD1) and 20000 nM (PLD2) reported in literature
Selectivity Source Knowledge
Compound image 
(Z)-4-Hydroxytamoxifen
Nuclear Receptors
NR3A2
IC50 0 1
Nuclear Receptor set
0.3 µM
Compound EUbOPEN ID
EUB0001891a
SMILES
CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
InChIKey
TXUZVZSFRXZGTL-QPLCGJKRSA-N
NCBI gene ID
UniProt ID
Mode of action
Antagonist
Affinity on-target cellular assay type
Reporter gene assay (U2OS cells were transfected with p(ERE)2-luc reporter and pSG5-ER? or pSG5-ER? expression plasmid) (NR3A1 and NR3A2), Gal4 reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 0.3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 6500 nM (PLD1) and 20000 nM (PLD2) reported in literature
Selectivity Source Knowledge
Compound image 
(Z)-4-Hydroxytamoxifen
Nuclear Receptors
NR3B2
IC50 0 650
Nuclear Receptor set
3 µM
Compound EUbOPEN ID
EUB0001891a
SMILES
CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
InChIKey
TXUZVZSFRXZGTL-QPLCGJKRSA-N
NCBI gene ID
UniProt ID
Mode of action
Inverse Agonist
Affinity on-target cellular assay type
Reporter gene assay (U2OS cells were transfected with p(ERE)2-luc reporter and pSG5-ER? or pSG5-ER? expression plasmid) (NR3A1 and NR3A2), Gal4 reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 6500 nM (PLD1) and 20000 nM (PLD2) reported in literature
Selectivity Source Knowledge
Compound image 
(Z)-4-Hydroxytamoxifen
Nuclear Receptors
NR3B3
IC50 0 600
Nuclear Receptor set
3 µM
Compound EUbOPEN ID
EUB0001891a
SMILES
CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
InChIKey
TXUZVZSFRXZGTL-QPLCGJKRSA-N
NCBI gene ID
UniProt ID
Mode of action
Inverse Agonist
Affinity on-target cellular assay type
Reporter gene assay (U2OS cells were transfected with p(ERE)2-luc reporter and pSG5-ER? or pSG5-ER? expression plasmid) (NR3A1 and NR3A2), Gal4 reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 6500 nM (PLD1) and 20000 nM (PLD2) reported in literature
Selectivity Source Knowledge
Compound image 
Bisphenol A
Nuclear Receptors
NR3B3
IC50 0 13.1
0
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0001892a
SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChIKey
IISBACLAFKSPIT-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Mode of action
Inverse Agonist
Affinity biochemical assay type
Radiolabled binding assay
Affinity Biochemical Source Knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 904 nM (NR3A1, binding assay), 870 nM (NR3A2, binding assay) and 5900 nM (NR3C4) reported in literature
Selectivity Source Knowledge
Compound image 
DLK-IN-1
Protein Kinase
MAP3K12
Ki = 3
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001895a
SMILES
CC(N1C([C@@H]2[C@]3([H])[C@@]2([H])CN(C4COC4)C3)=CC(C5=CN=C(N)C(OC(F)(F)F)=C5)=N1)C
InChIKey
UHEFRVBGJORHNV-UOIKSKOESA-N
NCBI gene ID
UniProt ID
Synonyms
MUK, DLK, ZPKP1, MEKK12
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Life Technologies Kinase Assays)
Selectivity platform number of targets
220
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition, FLT3 (52.2%), PAK4 (69.5%), NTRK1 (67.1%), full screening data available in paper; In-vitro potency (TR-FRET assay): IC50(FLT3) = 709 nM, IC50(PAK4) = 673 nM, IC50(STK16) = 1520 nM, IC50(NTRK1) = 1500 nM, https://pubmed.ncbi.nlm.nih.gov/28929759/;
Screened at 10 µM, against 42 targets (biogenic amine receptors, neuropeptide receptors, ion channels, and neurotransmitter transporters), CEREP Receptor panel, closest targets as % of control: A2A (18%), D2s (19%), PPARd (12%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/28929759/;
Screened at 10 µM, against 42 targets (biogenic amine receptors, neuropeptide receptors, ion channels, and neurotransmitter transporters), CEREP Receptor panel, closest targets as % of control: A2A (18%), D2s (19%), PPARd (12%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/28929759/;
Selectivity Source Knowledge
Compound image 
JH-X-119-01
Protein Kinase
IRAK1
IC50 = 9
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001898a
SMILES
O=C(C=C)NC1=CC=CC(C(NC2=CC=C(NC(C3=NC(C4=CC=NN4)=CC=C3)=O)C=C2)=O)=C1
InChIKey
WQVPGYMGERDXLH-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
IRAK, pelle
Mode of action
Inhibitor
Affinity biochemical assay type
Enzmyatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
KinomeScan (DiscoverX)
Selectivity platform number of targets
456
Selectivity remarks
Screened at 1 µM, closest targets as% of control: YSK4 (0%), IRAK1(0.4%), MAP2K3 (8.8%), TTK (13%), TNIK (14%), full screening data available as supporting information; In-vitro potency (biochemical assay): IC50(YSK4) = 57 nM, https://pubmed.ncbi.nlm.nih.gov/33214835/; In-vitro potency (biochemical assay): IC50(IRAK4) >10000 µM, https://pubmed.ncbi.nlm.nih.gov/33214835/;
Selectivity Source Knowledge
Compound image 
BIX02188
Protein Kinase
MAP2K5
IC50 = 4.3
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001899a
SMILES
CN(Cc1cccc(c1)NC(=C1C(=O)Nc2c1ccc(c2)C(=O)N)c1ccccc1)C
InChIKey
FSZPIAXLCCQFCM-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
MEK5, MAPKK5, HsT17454
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (University of Dundee and Invitrogen Corporation)
Selectivity platform number of targets
79
Selectivity remarks
Screened at 3 µM (Dundee panel) and 10 µM (Invitrogen panel), closest targets as % of control: CSF1R (3%, at 10 µM), SRC (3%, at 3 µM), LCK (8%, at 10 µM), other >10% of control, full screening data available in paper; In-vitro potency (enzymtic assay): IC50(ABL1) = 2100 nM, IC50(CSF1R) = 280 nM, IC50(FGFR1) > 10000 nM, IC50(JAK3) = 7800 nM, IC50(KIT) = 550 nM, IC50(LCK) = 390 nM, IC50(MAPK14) = 3900 nM, IC50(RPS6KA3) = 4100 nM, IC50(RPS6KA6) = 3200 nM, IC50(SRC) = 8900 nM, https://pubmed.ncbi.nlm.nih.gov/18834865/;
Screened at 20 µM, against 100 kinases, DSF panel (in-house), closest targets: dTm(ABL1) =3.1 K, dTm(FGFR3) = 4.6 K, dTm(FLT1) = 3.1 K, dTm(GSK3B) = 4.9K, dTm(MELK) = 7.6 K, dTm(STK10) = 6.1 K, dTm(BMP2K) = 4.9 K, in-house data
Screened at 20 µM, against 100 kinases, DSF panel (in-house), closest targets: dTm(ABL1) =3.1 K, dTm(FGFR3) = 4.6 K, dTm(FLT1) = 3.1 K, dTm(GSK3B) = 4.9K, dTm(MELK) = 7.6 K, dTm(STK10) = 6.1 K, dTm(BMP2K) = 4.9 K, in-house data
Selectivity Source Knowledge
Compound image 
BIX02189
Protein Kinase
MAP2K5
IC50 = 1.5
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001900a
SMILES
CN(C)CC1=CC(=CC=C1)NC(=C2C3=C(C=C(C=C3)C(=O)N(C)C)NC2=O)C4=CC=CC=C4
InChIKey
HOMJAAIVTDVQJA-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
MEK5, MAPKK5, HsT17454
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (University of Dundee and Invitrogen Corporation)
Selectivity platform number of targets
79
Selectivity remarks
Screened at 3 µM (Dundee panel) and 10 µM (Invitrogen panel), closest targets as % of control: CSF1R (4%, at 10 µM), SRC (6%, at 3 µM), LCK (6%, at 10 µM), RPS6KA6 (6%, at 10 µM) other >10% of control, full screening data available in paper; In-vitro potency (enzymatic assay): IC50(ABL1) = 2400 nM, IC50(CSF1R) = 46 nM, IC50(FGFR1) = 1000 nM, IC50(JAK3) = 440 nM, IC50(KIT) = 1100 nM, IC50(LCK) = 250 nM, IC50(MAPK14) = 3700 nM, IC50(RPS6KA3) = 2100 nM, IC50(RPS6KA6) = 990 nM, IC50(SRC) = 7600 nM, https://pubmed.ncbi.nlm.nih.gov/18834865/;
Screened at 20 µM, against 100 kinases, DSF panel (in-house), closest targets: dTm(ABL1) = 3.2 K, dTm(FGFR3) = 4.5 K, dTm(MAP2K4) = 3.2 K, dTm(MAPK14) = 3.1K, dTm(FLT1) = 3.2 K, dTm(RPSKKA1) = 3.2 K, dTm(STK10) = 3.5 K, in-house data
Screened at 20 µM, against 100 kinases, DSF panel (in-house), closest targets: dTm(ABL1) = 3.2 K, dTm(FGFR3) = 4.5 K, dTm(MAP2K4) = 3.2 K, dTm(MAPK14) = 3.1K, dTm(FLT1) = 3.2 K, dTm(RPSKKA1) = 3.2 K, dTm(STK10) = 3.5 K, in-house data
Selectivity Source Knowledge
Compound image 
BIX02189
Protein Kinase
MAPK7
IC50 = 59
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001900a
SMILES
CN(C)CC1=CC(=CC=C1)NC(=C2C3=C(C=C(C=C3)C(=O)N(C)C)NC2=O)C4=CC=CC=C4
InChIKey
HOMJAAIVTDVQJA-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
BMK1, ERK5
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (University of Dundee and Invitrogen Corporation)
Selectivity platform number of targets
79
Selectivity remarks
Screened at 3 µM (Dundee panel) and 10 µM (Invitrogen panel), closest targets as % of control: CSF1R (4%, at 10 µM), SRC (6%, at 3 µM), LCK (6%, at 10 µM), RPS6KA6 (6%, at 10 µM) other >10% of control, full screening data available in paper; In-vitro potency (enzymatic assay): IC50(ABL1) = 2400 nM, IC50(CSF1R) = 46 nM, IC50(FGFR1) = 1000 nM, IC50(JAK3) = 440 nM, IC50(KIT) = 1100 nM, IC50(LCK) = 250 nM, IC50(MAPK14) = 3700 nM, IC50(RPS6KA3) = 2100 nM, IC50(RPS6KA6) = 990 nM, IC50(SRC) = 7600 nM, https://pubmed.ncbi.nlm.nih.gov/18834865/;
Screened at 20 µM, against 100 kinases, DSF panel (in-house), closest targets: dTm(ABL1) = 3.2 K, dTm(FGFR3) = 4.5 K, dTm(MAP2K4) = 3.2 K, dTm(MAPK14) = 3.1K, dTm(FLT1) = 3.2 K, dTm(RPSKKA1) = 3.2 K, dTm(STK10) = 3.5 K, in-house data
Screened at 20 µM, against 100 kinases, DSF panel (in-house), closest targets: dTm(ABL1) = 3.2 K, dTm(FGFR3) = 4.5 K, dTm(MAP2K4) = 3.2 K, dTm(MAPK14) = 3.1K, dTm(FLT1) = 3.2 K, dTm(RPSKKA1) = 3.2 K, dTm(STK10) = 3.5 K, in-house data
Selectivity Source Knowledge
Compound image 
IHMT-MST1-58
Protein Kinase
STK4
IC50 = 23
EC50,EC50 <,< 1000, 1000
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001905a
SMILES
O=S(C1=CC=C(NC(N=C2N(C)C3C4=CC=CC=C4C)=NC=C2N(C)C3=O)C=C1)(N)=O
InChIKey
FWEIAKDAIDQPRK-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
MST1, KRS2, YSK3
Mode of action
Inhibitor
Affinity biochemical assay type
ADP-Glo assay (using 50 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Immunoblot assay (phosphorylation of MST1(T183), using HepG2 liver cells), Immunoblot assay (phosphorylation of MST2(T180), using HepG2 liver cells)
Affinity on-target cellular source knowledge
Selectivity platform
KINOMEscan (Eurofins)
Selectivity platform number of targets
468
Selectivity remarks
Screened at 1 µM, closest targetsas % of control: NEK3 (0.85%), STK4 (100%), STK3 (52%), full screening data are available as supporting info, https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00926;
In-vitro potency (ADP-Glo assay, using 50 µM ATP): IC50(STK3) = 652 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00926;
In-vitro potency (HTRF assay, using 100 µM ATP): IC50(NEK3) >10 µM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00926;
In-vitro potency (Competition-binding assay, Eurofins): Kd(STK4) = 240 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00926;
In-vitro potency (Competition-binding assay, Eurofins): Kd(STK3) = 2700 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00926;
In-vitro potency (ADP-Glo assay, using 50 µM ATP): IC50(STK3) = 652 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00926;
In-vitro potency (HTRF assay, using 100 µM ATP): IC50(NEK3) >10 µM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00926;
In-vitro potency (Competition-binding assay, Eurofins): Kd(STK4) = 240 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00926;
In-vitro potency (Competition-binding assay, Eurofins): Kd(STK3) = 2700 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.2c00926;
Selectivity Source Knowledge
Compound image 
TRULI
Protein Kinase
LATS1
IC50 = 0.2
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001910a
SMILES
O=C(C1=CNC2=NC=CC=C12)/N=C(SC=C3)/N3CC4=CC=CC=C4
InChIKey
VTXBMVZVPUSAJF-UZYVYHOESA-N
NCBI gene ID
UniProt ID
Synonyms
WARTS
Mode of action
Inhibitor
Affinity biochemical assay type
HTRF assay (using 10 µM ATP)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (literature)
Selectivity platform number of targets
314
Selectivity remarks
Screened at 1 µM, closest targets as % affinity: CLK4 (102.2%), PRKCQ (99.2%), CDC7 (99.1%), DMPK (97.9%), CDC42BPA (97.2%), HIPK3 (95.8%), HIPK2 (94.2%), PRKACB (92.9%), CLK2 (92.8%), GSK3B (92.7%), PRKCH (90.4%), CDK19 (90.2%), LATS1 (73.9%), LATS2 (74.9%), further screening data are available as supporting info, https://static-content.springer.com/esm/art%3A10.1038%2Fs41467-021-23395-3/MediaObjects/41467_2021_23395_MOESM1_ESM.pdf;
In-vitro potency (HTFR assay): IC50(PRKA) = 60 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(PRKCE) = 14 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(ROCK1) = 88 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(NDR1) = 1000 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(PRKA) = 60 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(PRKCE) = 14 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(ROCK1) = 88 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(NDR1) = 1000 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
Selectivity Source Knowledge
Compound image 
TRULI
Protein Kinase
LATS2
IC50 = 0.2
Kinase set
1 µM
Compound EUbOPEN ID
EUB0001910a
SMILES
O=C(C1=CNC2=NC=CC=C12)/N=C(SC=C3)/N3CC4=CC=CC=C4
InChIKey
VTXBMVZVPUSAJF-UZYVYHOESA-N
NCBI gene ID
UniProt ID
Mode of action
Inhibitor
Affinity biochemical assay type
HTRF assay (using 10 µM ATP)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (literature)
Selectivity platform number of targets
314
Selectivity remarks
Screened at 1 µM, closest targets as % affinity: CLK4 (102.2%), PRKCQ (99.2%), CDC7 (99.1%), DMPK (97.9%), CDC42BPA (97.2%), HIPK3 (95.8%), HIPK2 (94.2%), PRKACB (92.9%), CLK2 (92.8%), GSK3B (92.7%), PRKCH (90.4%), CDK19 (90.2%), LATS1 (73.9%), LATS2 (74.9%), further screening data are available as supporting info, https://static-content.springer.com/esm/art%3A10.1038%2Fs41467-021-23395-3/MediaObjects/41467_2021_23395_MOESM1_ESM.pdf;
In-vitro potency (HTFR assay): IC50(PRKA) = 60 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(PRKCE) = 14 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(ROCK1) = 88 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(NDR1) = 1000 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(PRKA) = 60 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(PRKCE) = 14 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(ROCK1) = 88 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
In-vitro potency (HTFR assay): IC50(NDR1) = 1000 nM, https://www.nature.com/articles/s41467-021-23395-3#Sec11;
Selectivity Source Knowledge
Compound image 
GSK4716
Nuclear Receptors
NR3B2
EC50 0 n.d.
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0001911a
SMILES
CC(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)O
InChIKey
IKPPIUNQWSRCOZ-WOJGMQOQSA-N
NCBI gene ID
UniProt ID
Mode of action
Agonist
Affinity on-target cellular assay type
Reporter gene assay (HEK293T cells were cotransfected with UAS-Luc reporter and Gal4-ERR? expression plasmid) (NR3B3)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K)
Compound image 
GSK4716
Nuclear Receptors
NR3B3
EC50 0 1899
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0001911a
SMILES
CC(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)O
InChIKey
IKPPIUNQWSRCOZ-WOJGMQOQSA-N
NCBI gene ID
UniProt ID
Mode of action
Agonist
Affinity on-target cellular assay type
Reporter gene assay (HEK293T cells were cotransfected with UAS-Luc reporter and Gal4-ERR? expression plasmid) (NR3B3)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K)
Compound image 
GSK5182
Nuclear Receptors
NR3B2
IC50 0 3500
Nuclear Receptor set
10 µM
Compound EUbOPEN ID
EUB0001912a
SMILES
CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCO)\C2=CC=CC=C2)/C3=CC=C(C=C3)O
InChIKey
ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
NCBI gene ID
UniProt ID
Mode of action
Inverse Agonist
Affinity on-target cellular assay type
Reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 10 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 320 nM (NR3A1, binding assay)
Selectivity Source Knowledge
Compound image 
GSK5182
Nuclear Receptors
NR3B3
IC50 0 2700
Nuclear Receptor set
10 µM
Compound EUbOPEN ID
EUB0001912a
SMILES
CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCO)\C2=CC=CC=C2)/C3=CC=C(C=C3)O
InChIKey
ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
NCBI gene ID
UniProt ID
Mode of action
Inverse Agonist
Affinity on-target cellular assay type
Reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 10 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 320 nM (NR3A1, binding assay)
Selectivity Source Knowledge
Compound image 
FGF401
Protein Kinase
FGFR4
IC50 = 0.9
IC50 = 4.3
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002059a
SMILES
CN1CC(N(CC2=CC(CCCN3C(NC4=NC=C(C#N)C(NCCOC)=C4)=O)=C3N=C2C=O)CC1)=O
InChIKey
BHKDKKZMPODMIQ-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
JTK2, CD334
Mode of action
Reversible covalent inhibitor
Affinity biochemical assay type
Caliper microfluidic mobility shift assay (conc. ATP = Km)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Cellular assay (FGFR4 autophosphorylation in BaF3 cells)
Affinity on-target cellular source knowledge
Selectivity platform
KinomeScan (DiscoverX)
Selectivity platform number of targets
456
Selectivity remarks
Screened at 3 µM, S-Score =0.003, in-vitro potency of closest targets: IC50(FGFR1) >10 µM, IC50(FGFR2) >10 µM, IC50(FGFR3) >10 µM, IC50(FGFR4) = 1.9 nM, IC50(FGFR4, C552A) >10 µM, IC50(FGFR4, rat) >10 µM, IC50(FGFR4, N535K) = 0.9 nM, IC50(FGFR4, V550E) = 110 nM, IC50(AURKA) = 5.6 µM, IC50(MAPKAPK2) = 9.4 µM;
Selectivity Source Knowledge
Compound image 
GNE-3511
Protein Kinase
MAP3K12
Ki = 8
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002063a
SMILES
FC(C1)(F)CCN1C2=CC(C3CCN(C4COC4)CC3)=CC(NC5=CC(C#N)=CC=N5)=N2
InChIKey
RHFIAUKMKYHHFA-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
MUK, DLK, ZPKP1, MEKK12
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Invitrogen)
Selectivity platform number of targets
298
Selectivity remarks
Screened at 100 nM, in-vitro potency of closest targets (enzymatic assay, Invitrogen): Ki(MAP3K12) <0.5 nM, IC50(MAP2K4) >5000 nM, IC50(MAP2K7) >5000 nM, IC50(MAPK8) = 129 nM, IC50(MAPK9) = 514 nM, IC50(MAPK10) = 364 nM, IC50(MLK1) = 67.8 nM, IC50(MLK2) = 767 nM, IC50(MLK3) = 602 nM, https://pubmed.ncbi.nlm.nih.gov/25341110/;
Compound image 
LDN-193189
Protein Kinase
ACVRL1
IC50 = 0.8
IC50 = 23
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002065aCl
SMILES
N1(C2=CC=C(C(C=N3)=CN4C3=C(C5=CC=NC6=C5C=CC=C6)C=N4)C=C2)CCNCC1.Cl.Cl
InChIKey
CDOVNWNANFFLFJ-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
HHT2, ALK1, HHT
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK1)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
200
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: SIK1 (96%), ABL1(84%), MAP4K4(81%), PDGFRB(75%), full screening data available as supporting information; Data also available at https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/; Screened at 100 nM, against 451 kinases (KinomeScan, DiscoverX), closest targets as % of control: ACVR1(99.9%), ACVR2A (95.8%), KIT(V559D, 95.4%), BMPR1B(95.3%), TGFBR2(93.8%), RIPK2(93.7%), BMPR1A(93%), ZAK(92%), ABL1(H396P, non-phosphorylated, 89%), full screening data available as supporting information, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/;
Selectivity Source Knowledge
Compound image 
LDN-193189
Protein Kinase
ACVR1
IC50 = 0.8
IC50 = 11
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002065aCl
SMILES
N1(C2=CC=C(C(C=N3)=CN4C3=C(C5=CC=NC6=C5C=CC=C6)C=N4)C=C2)CCNCC1.Cl.Cl
InChIKey
CDOVNWNANFFLFJ-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
SKR1, ALK2, ACVR1A
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK2)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
200
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: SIK1 (96%), ABL1(84%), MAP4K4(81%), PDGFRB(75%), full screening data available as supporting information; Data also available at https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/; Screened at 100 nM, against 451 kinases (KinomeScan, DiscoverX), closest targets as % of control: ACVR1(99.9%), ACVR2A (95.8%), KIT(V559D, 95.4%), BMPR1B(95.3%), TGFBR2(93.8%), RIPK2(93.7%), BMPR1A(93%), ZAK(92%), ABL1(H396P, non-phosphorylated, 89%), full screening data available as supporting information, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/;
Selectivity Source Knowledge
Compound image 
LDN-193189
Protein Kinase
BMPR1A
IC50 = 5.3
IC50 = 11
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002065aCl
SMILES
N1(C2=CC=C(C(C=N3)=CN4C3=C(C5=CC=NC6=C5C=CC=C6)C=N4)C=C2)CCNCC1.Cl.Cl
InChIKey
CDOVNWNANFFLFJ-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
ALK3, CD292
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK3)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
200
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: SIK1 (96%), ABL1(84%), MAP4K4(81%), PDGFRB(75%), full screening data available as supporting information; Data also available at https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/; Screened at 100 nM, against 451 kinases (KinomeScan, DiscoverX), closest targets as % of control: ACVR1(99.9%), ACVR2A (95.8%), KIT(V559D, 95.4%), BMPR1B(95.3%), TGFBR2(93.8%), RIPK2(93.7%), BMPR1A(93%), ZAK(92%), ABL1(H396P, non-phosphorylated, 89%), full screening data available as supporting information, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/;
Selectivity Source Knowledge
Compound image 
LDN-193189
Protein Kinase
BMPR1B
IC50 = 16.7
IC50 = 238
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002065aCl
SMILES
N1(C2=CC=C(C(C=N3)=CN4C3=C(C5=CC=NC6=C5C=CC=C6)C=N4)C=C2)CCNCC1.Cl.Cl
InChIKey
CDOVNWNANFFLFJ-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
ALK6, CDw293
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (CAGA-Luc, using C2C12 myofibroblast cells, caALK4)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
200
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: SIK1 (96%), ABL1(84%), MAP4K4(81%), PDGFRB(75%), full screening data available as supporting information; Data also available at https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/; Screened at 100 nM, against 451 kinases (KinomeScan, DiscoverX), closest targets as % of control: ACVR1(99.9%), ACVR2A (95.8%), KIT(V559D, 95.4%), BMPR1B(95.3%), TGFBR2(93.8%), RIPK2(93.7%), BMPR1A(93%), ZAK(92%), ABL1(H396P, non-phosphorylated, 89%), full screening data available as supporting information, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/;
Selectivity Source Knowledge
Compound image 
LDN-212854
Protein Kinase
ACVRL1
IC50 = 2.4
IC50 = 100
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002066a
SMILES
N1(C2=CC=C(C(C=N3)=CN4C3=C(C5=C(C=CC=N6)C6=CC=C5)C=N4)C=C2)CCNCC1
InChIKey
BBDGBGOVJPEFBT-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
HHT2, ALK1, HHT
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK1)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
198
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: ABL1(95.7%), PDGFRB (94.1%), SIK2 (88%), ALB2(89%), MAP4K4 (84.4%), MINK (79.8%), full screening data available as supporting information; Screened at 100 nM, against 451 kinases (KinomeScan, DiscoverX), closest targets as % of control: ACVR1(100%), BMPR1A (98.8%), ABL1(phosphorylated, 97.8%), ABL1(H396P, phosphorylated, 97.5%), , ABL1(H396P, non-phosphorylated, 97.4%), KIT(V559D, 97.5%), PDGFRB (97.2%), ABL1(nonphosphorylated, 97.1%), ABL1(Q252H)-phosphorylated (96.9%), BMPR1B (96.5%), ABL1(Y253F)-phosphorylated (96.4%), KIT(95.8%), full screening data available as supporting information, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/;
Selectivity Source Knowledge
Compound image 
LDN-212854
Protein Kinase
ACVR1
IC50 = 1.3
IC50 = 16
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002066a
SMILES
N1(C2=CC=C(C(C=N3)=CN4C3=C(C5=C(C=CC=N6)C6=CC=C5)C=N4)C=C2)CCNCC1
InChIKey
BBDGBGOVJPEFBT-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
SKR1, ALK2, ACVR1A
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK2)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
198
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: ABL1(95.7%), PDGFRB (94.1%), SIK2 (88%), ALB2(89%), MAP4K4 (84.4%), MINK (79.8%), full screening data available as supporting information; Screened at 100 nM, against 451 kinases (KinomeScan, DiscoverX), closest targets as % of control: ACVR1(100%), BMPR1A (98.8%), ABL1(phosphorylated, 97.8%), ABL1(H396P, phosphorylated, 97.5%), , ABL1(H396P, non-phosphorylated, 97.4%), KIT(V559D, 97.5%), PDGFRB (97.2%), ABL1(nonphosphorylated, 97.1%), ABL1(Q252H)-phosphorylated (96.9%), BMPR1B (96.5%), ABL1(Y253F)-phosphorylated (96.4%), KIT(95.8%), full screening data available as supporting information, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/;
Selectivity Source Knowledge
Compound image 
LDN-212854
Protein Kinase
BMPR1A
IC50 = 85.5
IC50 = 166
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002066a
SMILES
N1(C2=CC=C(C(C=N3)=CN4C3=C(C5=C(C=CC=N6)C6=CC=C5)C=N4)C=C2)CCNCC1
InChIKey
BBDGBGOVJPEFBT-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
ALK3, CD292
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK3)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
198
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: ABL1(95.7%), PDGFRB (94.1%), SIK2 (88%), ALB2(89%), MAP4K4 (84.4%), MINK (79.8%), full screening data available as supporting information; Screened at 100 nM, against 451 kinases (KinomeScan, DiscoverX), closest targets as % of control: ACVR1(100%), BMPR1A (98.8%), ABL1(phosphorylated, 97.8%), ABL1(H396P, phosphorylated, 97.5%), , ABL1(H396P, non-phosphorylated, 97.4%), KIT(V559D, 97.5%), PDGFRB (97.2%), ABL1(nonphosphorylated, 97.1%), ABL1(Q252H)-phosphorylated (96.9%), BMPR1B (96.5%), ABL1(Y253F)-phosphorylated (96.4%), KIT(95.8%), full screening data available as supporting information, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901569/;
Selectivity Source Knowledge
Compound image 
DMH1
Protein Kinase
ACVRL1
IC50 = 77.9
IC50 = 378
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002067a
SMILES
CC(C)OC1=CC=C(C(C=N2)=CN3C2=C(C4=CC=NC5=C4C=CC=C5)C=N3)C=C1
InChIKey
JMIFGARJSWXZSH-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
HHT2, ALK1, HHT
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK1)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (DSF assay)
Selectivity platform number of targets
100
Selectivity remarks
Screened at 20 µM, against 100 kinases, DSF assay (in-house data), closest targets: dTm(CSNK1D) = 4.4K, dTm(MARK4) = 5.1 K, dTm(ULK3) = 4.5 K, dTm(CSNK1E) = 4.4 K, clean
Compound image 
DMH1
Protein Kinase
ACVR1
IC50 = 12.62
IC50 = 230
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002067a
SMILES
CC(C)OC1=CC=C(C(C=N2)=CN3C2=C(C4=CC=NC5=C4C=CC=C5)C=N3)C=C1
InChIKey
JMIFGARJSWXZSH-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
SKR1, ALK2, ACVR1A
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK2)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (DSF assay)
Selectivity platform number of targets
100
Selectivity remarks
Screened at 20 µM, against 100 kinases, DSF assay (in-house data), closest targets: dTm(CSNK1D) = 4.4K, dTm(MARK4) = 5.1 K, dTm(ULK3) = 4.5 K, dTm(CSNK1E) = 4.4 K, clean
Compound image 
DMH1
Protein Kinase
BMPR1A
IC50 = 241
IC50 = 317
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002067a
SMILES
CC(C)OC1=CC=C(C(C=N2)=CN3C2=C(C4=CC=NC5=C4C=CC=C5)C=N3)C=C1
InChIKey
JMIFGARJSWXZSH-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
ALK3, CD292
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK3)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (DSF assay)
Selectivity platform number of targets
100
Selectivity remarks
Screened at 20 µM, against 100 kinases, DSF assay (in-house data), closest targets: dTm(CSNK1D) = 4.4K, dTm(MARK4) = 5.1 K, dTm(ULK3) = 4.5 K, dTm(CSNK1E) = 4.4 K, clean
Compound image 
K02288
Protein Kinase
ACVRL1
IC50 = 1.8
IC50 = 440
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002068a
SMILES
OC1=CC(C2=CN=C(N)C(C3=CC(OC)=C(OC)C(OC)=C3)=C2)=CC=C1
InChIKey
CJLMANFTWLNAKC-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
HHT2, ALK1, HHT
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK1)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
200
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: ABL1(89%), MAP4K4(89%), ARG(85%), MINK(86%), full screening data available as supporting information;
Selectivity Source Knowledge
Compound image 
K02288
Protein Kinase
ACVR1
IC50 = 1.1
IC50 = 225
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002068a
SMILES
OC1=CC(C2=CN=C(N)C(C3=CC(OC)=C(OC)C(OC)=C3)=C2)=CC=C1
InChIKey
CJLMANFTWLNAKC-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
SKR1, ALK2, ACVR1A
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK2)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
200
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: ABL1(89%), MAP4K4(89%), ARG(85%), MINK(86%), full screening data available as supporting information;
Selectivity Source Knowledge
Compound image 
K02288
Protein Kinase
BMPR1A
IC50 = 34.4
IC50 = 237
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002068a
SMILES
OC1=CC(C2=CN=C(N)C(C3=CC(OC)=C(OC)C(OC)=C3)=C2)=CC=C1
InChIKey
CJLMANFTWLNAKC-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
ALK3, CD292
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (BRE-Luc, using C2C12 myofibroblast cells, caALK3)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
200
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: ABL1(89%), MAP4K4(89%), ARG(85%), MINK(86%), full screening data available as supporting information;
Selectivity Source Knowledge
Compound image 
K02288
Protein Kinase
BMPR1B
IC50 = 6.4
IC50 = 812
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002068a
SMILES
OC1=CC(C2=CN=C(N)C(C3=CC(OC)=C(OC)C(OC)=C3)=C2)=CC=C1
InChIKey
CJLMANFTWLNAKC-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
ALK6, CDw293
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (using 6 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase Reporter Assay (CAGA-Luc, using C2C12 myofibroblast cells, caALK4)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (Nanosyn)
Selectivity platform number of targets
200
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: ABL1(89%), MAP4K4(89%), ARG(85%), MINK(86%), full screening data available as supporting information;
Selectivity Source Knowledge
Compound image 
eFT508
Protein Kinase
MKNK1
IC50 = 2.4
IC50 = 2
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002081a
SMILES
NC1=NC=NC(NC2=CC(C)=C(C(NC34CCCCC4)=O)N3C2=O)=C1
InChIKey
HKTBYUWLRDZAJK-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
MNK1
Mode of action
Inhibitor
Affinity biochemical assay type
ADP-Glo kinase assay (Promega, using 300 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Western Blot assay (inhibition of eIF4E phosphorylation at Ser209 using HEK293 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (literature)
Selectivity platform number of targets
419
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: MKNK1 (104%), MKNK2 (93%), STK17A (82%), CLK4 (60%), full screening data available as supplemental information, https://pubs.acs.org/doi/suppl/10.1021/acs.jmedchem.7b01795/suppl_file/jm7b01795_si_002.pdf;
In-vitro potency (enzymatic assay): IC50(MKNK1) = 2 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(MKNK2) = 1 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(STK17A) = 130 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(CLK4) = 790 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(MKNK1) = 2 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(MKNK2) = 1 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(STK17A) = 130 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(CLK4) = 790 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
Selectivity Source Knowledge
Compound image 
eFT508
Protein Kinase
MKNK2
IC50 = 1
IC50 = 1
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002081a
SMILES
NC1=NC=NC(NC2=CC(C)=C(C(NC34CCCCC4)=O)N3C2=O)=C1
InChIKey
HKTBYUWLRDZAJK-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
MNK2
Mode of action
Inhibitor
Affinity biochemical assay type
ADP-Glo kinase assay (Promega, using 10 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Western Blot assay (inhibition of eIF4E phosphorylation at Ser209 using HEK293 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Kinase panel (literature)
Selectivity platform number of targets
419
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: MKNK1 (104%), MKNK2 (93%), STK17A (82%), CLK4 (60%), full screening data available as supplemental information, https://pubs.acs.org/doi/suppl/10.1021/acs.jmedchem.7b01795/suppl_file/jm7b01795_si_002.pdf;
In-vitro potency (enzymatic assay): IC50(MKNK1) = 2 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(MKNK2) = 1 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(STK17A) = 130 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(CLK4) = 790 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(MKNK1) = 2 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(MKNK2) = 1 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(STK17A) = 130 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
In-vitro potency (enzymatic assay): IC50(CLK4) = 790 nM, https://pubs.acs.org/doi/10.1021/acs.jmedchem.7b01795#;
Selectivity Source Knowledge
Compound image 
BPKDi
Protein Kinase
PRKD1
IC50 = 1
EC50 < 1000
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002083a
SMILES
O=C(C1=CC(N2CCNCC2)=NC(C3=CC=NC(NC4CCCCC4)=C3)=C1)N
InChIKey
XNWDRALEEPGBHB-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
PKCM, PKD, PKC-mu
Mode of action
Inhibitor
Affinity biochemical assay type
TR-FRET assay (20 µM ATP)
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Immunoblot assay (inhibition of PMA-induced auto-phosphorylation of PKD1 on serine-916 using neonatal rat ventricular myocytes, NRVM, cells)
Affinity on-target cellular source knowledge
Selectivity platform
Invitrogen Selectscreen
Selectivity platform number of targets
198
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: PRKD3 (109%), PRKD1(102%), PRKD2 (102%), IKBKB (57%), STK24 (47%), full screening data availabale as supporting information, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(a1AR) = 3000 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(ß1AR) = 8300 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(a1AR) = 3000 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(ß1AR) = 8300 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
Selectivity Source Knowledge
Compound image 
BPKDi
Protein Kinase
PRKD2
IC50 = 9
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002083a
SMILES
O=C(C1=CC(N2CCNCC2)=NC(C3=CC=NC(NC4CCCCC4)=C3)=C1)N
InChIKey
XNWDRALEEPGBHB-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
PKD2, HSPC187, DKFZP586E0820
Mode of action
Inhibitor
Affinity biochemical assay type
TR-FRET assay (20 µM ATP)
Affinity Biochemical Source Knowledge
Selectivity platform
Invitrogen Selectscreen
Selectivity platform number of targets
198
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: PRKD3 (109%), PRKD1(102%), PRKD2 (102%), IKBKB (57%), STK24 (47%), full screening data availabale as supporting information, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(a1AR) = 3000 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(ß1AR) = 8300 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(a1AR) = 3000 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(ß1AR) = 8300 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
Selectivity Source Knowledge
Compound image 
BPKDi
Protein Kinase
PRKD3
IC50 = 1
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002083a
SMILES
O=C(C1=CC(N2CCNCC2)=NC(C3=CC=NC(NC4CCCCC4)=C3)=C1)N
InChIKey
XNWDRALEEPGBHB-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
EPK2
Mode of action
Inhibitor
Affinity biochemical assay type
TR-FRET assay (20 µM ATP)
Affinity Biochemical Source Knowledge
Selectivity platform
Invitrogen Selectscreen
Selectivity platform number of targets
198
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition: PRKD3 (109%), PRKD1(102%), PRKD2 (102%), IKBKB (57%), STK24 (47%), full screening data availabale as supporting information, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(a1AR) = 3000 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(ß1AR) = 8300 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(a1AR) = 3000 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
In-vitro potency (enzymatic assay): IC50(ß1AR) = 8300 nM, https://pubs.acs.org/doi/10.1021/jm100076w;
Selectivity Source Knowledge
Compound image 
Chk2 Inhibitor II
Protein Kinase
CHEK2
IC50 = 15
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002086a
SMILES
NC(C1=CC=C2C(NC(C3=CC=C(OC4=CC=C(Cl)C=C4)C=C3)=N2)=C1)=O
InChIKey
UXGJAOIJSROTTN-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
CDS1, CHK2, HuCds1, PP1425, bA444G7
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay (conc. ATP = 10 µM)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Millipore)
Selectivity platform number of targets
234
Selectivity remarks
Screened at 1 µM, closest targets as % residual activity: CHEK2 (0%), RPS6KA2 (18%), full screening data available at Chembl. and in the paper, https://portlandpress.com/biochemj/article-abstract/451/2/313/81714/A-broad-activity-screen-in-support-of-a?redirectedFrom=fulltext;
Screened at 10 µM against 234 kinases (Millipore kinase panel), closest targets as % of residual activity: CHEK2 (0%), RPS6KA2 (5%), GCK (10%), RPS6KA3 (11%), full screening data available at Chembl. and in the paper, https://portlandpress.com/biochemj/article-abstract/451/2/313/81714/A-broad-activity-screen-in-support-of-a?redirectedFrom=fulltext;
Screened at 10 µM against 234 kinases (Millipore kinase panel), closest targets as % of residual activity: CHEK2 (0%), RPS6KA2 (5%), GCK (10%), RPS6KA3 (11%), full screening data available at Chembl. and in the paper, https://portlandpress.com/biochemj/article-abstract/451/2/313/81714/A-broad-activity-screen-in-support-of-a?redirectedFrom=fulltext;
Compound image 
Y-27632
Protein Kinase
PKN2
IC50 = 70
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002096a
SMILES
CC(C1CCC(CC1)C(=O)Nc1ccncc1)N
InChIKey
IYOZTVGMEWJPKR-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
PRK2, Pak-2, STK7
Mode of action
Inhibitor
Affinity biochemical assay type
Cambrex PKLight ATP Detection assay (using luciferin–luciferase to quantify residual ATP)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Millipore)
Selectivity platform number of targets
222
Selectivity remarks
Screened at 1 µM, closest targets as % of residual activity: PKN2 (16%), ROCK2 (19%), PRKCH (26%), full screening data are available via Chembl and paper, compound was also screened at 10 µM, https://pubmed.ncbi.nlm.nih.gov/23398362/;
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(PRKCE) = 335 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(DMPK) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(CDC42) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(PRKCE) = 335 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(DMPK) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(CDC42) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
Selectivity Source Knowledge
Compound image 
Y-27632
Protein Kinase
ROCK1
IC50 = 46
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002096a
SMILES
CC(C1CCC(CC1)C(=O)Nc1ccncc1)N
InChIKey
IYOZTVGMEWJPKR-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
p160ROCK
Mode of action
Inhibitor
Affinity biochemical assay type
Cambrex PKLight ATP Detection assay (using luciferin–luciferase to quantify residual ATP)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Millipore)
Selectivity platform number of targets
222
Selectivity remarks
Screened at 1 µM, closest targets as % of residual activity: PKN2 (16%), ROCK2 (19%), PRKCH (26%), full screening data are available via Chembl and paper, compound was also screened at 10 µM, https://pubmed.ncbi.nlm.nih.gov/23398362/;
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(PRKCE) = 335 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(DMPK) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(CDC42) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(PRKCE) = 335 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(DMPK) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(CDC42) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
Selectivity Source Knowledge
Compound image 
Y-27632
Protein Kinase
ROCK2
IC50 = 61
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002096a
SMILES
CC(C1CCC(CC1)C(=O)Nc1ccncc1)N
InChIKey
IYOZTVGMEWJPKR-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Mode of action
Inhibitor
Affinity biochemical assay type
Cambrex PKLight ATP Detection assay (using luciferin–luciferase to quantify residual ATP)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Millipore)
Selectivity platform number of targets
222
Selectivity remarks
Screened at 1 µM, closest targets as % of residual activity: PKN2 (16%), ROCK2 (19%), PRKCH (26%), full screening data are available via Chembl and paper, compound was also screened at 10 µM, https://pubmed.ncbi.nlm.nih.gov/23398362/;
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(PRKCE) = 335 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(DMPK) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(CDC42) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(PRKCE) = 335 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(DMPK) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
In-vitro potency (Cambrex PKLight ATP Detection assay, using luciferin–luciferase to quantify residual ATP): IC50(CDC42) >8000 nM, https://pubmed.ncbi.nlm.nih.gov/20462760/
Selectivity Source Knowledge
Compound image 
OD 36
Protein Kinase
RIPK2
IC50 = 5.3, 90,37
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002102aCl
SMILES
ClC1=CC(C2=C3N=C(NCCOCCO4)C=CN3N=C2)=CC4=C1.Cl
InChIKey
KTSDBMVHAKWDRK-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
RICK, RIP2, CARDIAK, CARD3
Mode of action
Inhibitor
Affinity biochemical assay type
HotSpot kinase assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (ProQinase)
Selectivity platform number of targets
366
Selectivity remarks
Screened at 1 µM and 100 nM, closest target as % of inhibition at 1 µM: SIK2(98.78%), ACVR1 (98.67%), ZAK(98.2%), ACVRL1(96.8%), RET(S891A, 95.32%), TGFBR2(95.24%), FYN(93.51%), RIPK2(92.01%), FLT3(D835Y, 91.86%), LRRK2(G2019S, 89.58%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/25213858/;
Screened at 100 nM against 366 kinases, Proqinase Kinase profiling, closest targets as % of inhibition: RIPK1 (97%), ACVR1(95%), SIK2 (94%), ACVR2B (90%), ACVRL1 (88%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/31768489/;
Screened at 100 nM against 366 kinases, Proqinase Kinase profiling, closest targets as % of inhibition: RIPK1 (97%), ACVR1(95%), SIK2 (94%), ACVR2B (90%), ACVRL1 (88%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/31768489/;
Selectivity Source Knowledge
Compound image 
OD 36
Protein Kinase
ACVRL1
Kd = 5.3, 90,37
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002102aCl
SMILES
ClC1=CC(C2=C3N=C(NCCOCCO4)C=CN3N=C2)=CC4=C1.Cl
InChIKey
KTSDBMVHAKWDRK-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
HHT2, ALK1, HHT
Mode of action
Inhibitor
Affinity biochemical assay type
Competition-binding assay (DiscoverX)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (ProQinase)
Selectivity platform number of targets
366
Selectivity remarks
Screened at 1 µM and 100 nM, closest target as % of inhibition at 1 µM: SIK2(98.78%), ACVR1 (98.67%), ZAK(98.2%), ACVRL1(96.8%), RET(S891A, 95.32%), TGFBR2(95.24%), FYN(93.51%), RIPK2(92.01%), FLT3(D835Y, 91.86%), LRRK2(G2019S, 89.58%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/25213858/;
Screened at 100 nM against 366 kinases, Proqinase Kinase profiling, closest targets as % of inhibition: RIPK1 (97%), ACVR1(95%), SIK2 (94%), ACVR2B (90%), ACVRL1 (88%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/31768489/;
Screened at 100 nM against 366 kinases, Proqinase Kinase profiling, closest targets as % of inhibition: RIPK1 (97%), ACVR1(95%), SIK2 (94%), ACVR2B (90%), ACVRL1 (88%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/31768489/;
Selectivity Source Knowledge
Compound image 
OD 36
Protein Kinase
ACVR1
Kd = 5.3, 90,37
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002102aCl
SMILES
ClC1=CC(C2=C3N=C(NCCOCCO4)C=CN3N=C2)=CC4=C1.Cl
InChIKey
KTSDBMVHAKWDRK-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
SKR1, ALK2, ACVR1A
Mode of action
Inhibitor
Affinity biochemical assay type
Competition-binding assay (DiscoverX)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (ProQinase)
Selectivity platform number of targets
366
Selectivity remarks
Screened at 1 µM and 100 nM, closest target as % of inhibition at 1 µM: SIK2(98.78%), ACVR1 (98.67%), ZAK(98.2%), ACVRL1(96.8%), RET(S891A, 95.32%), TGFBR2(95.24%), FYN(93.51%), RIPK2(92.01%), FLT3(D835Y, 91.86%), LRRK2(G2019S, 89.58%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/25213858/;
Screened at 100 nM against 366 kinases, Proqinase Kinase profiling, closest targets as % of inhibition: RIPK1 (97%), ACVR1(95%), SIK2 (94%), ACVR2B (90%), ACVRL1 (88%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/31768489/;
Screened at 100 nM against 366 kinases, Proqinase Kinase profiling, closest targets as % of inhibition: RIPK1 (97%), ACVR1(95%), SIK2 (94%), ACVR2B (90%), ACVRL1 (88%), full screening data available as supporting information, https://pubmed.ncbi.nlm.nih.gov/31768489/;
Selectivity Source Knowledge
Compound image 
HS38
Protein Kinase
DAPK2
Kd = 79
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002103a
SMILES
CC(SC1=NC(N(C2=CC=CC(Cl)=C2)N=C3)=C3C(N1)=O)C(N)=O
InChIKey
NASYEGAVCTZSDO-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
DRP-1, MGC119312
Mode of action
Inhibitor
Affinity biochemical assay type
Competition-binding assay (DiscoverX)
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (Dundee profiling, using a 33P-ATP filter-binding assay)
Selectivity platform number of targets
124
Selectivity remarks
Screened at 10 µM, the closest targets in the screen: DAPK1 (11%), IRAK4 (20%), DYRK2 (21%), PIM1 (23%), PIM3 (24%), CK2 (29%), GCK (43%), PIM2 (64%), smMLCK (71%), ROCK2 (91%), full screening data available as supplemental information, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(DAPK1) = 200 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(PIM3) = 200 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(IRAK4) = 1400 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(PIM1) = 1700 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(DYRK2) = 1800 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(PIM2) = 18000 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(smMLCK) = 19000 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(ROCK2) >200000 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(DAPK1) = 200 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(PIM3) = 200 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(IRAK4) = 1400 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(PIM1) = 1700 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(DYRK2) = 1800 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(PIM2) = 18000 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(smMLCK) = 19000 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
In-vitro potency (radioactive (33P-ATP) filter-binding assay): IC50(ROCK2) >200000 nM, https://pubmed.ncbi.nlm.nih.gov/24070067/;
Selectivity Source Knowledge
Compound image 
TTBK1-IN-1
Protein Kinase
TTBK2
IC50 = 2.7
IC50 = 315
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002107a
SMILES
O[C@@](C)(CC)C#CC1=CC2=C(C=CN2C3=CC(OC)=NC(N)=N3)C=N1
InChIKey
HPJVZSVEIGCFJP-SFHVURJKSA-N
NCBI gene ID
UniProt ID
Synonyms
KIAA0847
Mode of action
Inhibitor
Affinity biochemical assay type
LANCE Ultra TR-FRET assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
HTRF assay (TBK1 mediated Tau-Ser422 phosphorylation in HEK-293T cells)
Affinity on-target cellular source knowledge
Selectivity platform
KINOMEscan (DiscoverX)
Selectivity platform number of targets
468
Selectivity remarks
Screened at 1 µM, closest targets as % of control: CIT(20%), CSNK1D (5%), CSNK1E (2.4%), CSNK1G2 (23%), NIK (22%), PAK6 (12%), PAK7 (14%), PIKFYVE (0%), PKNB(4.2%), PRKD1 (2%), PRKD2 (1.7%), PRKD3 (16%), TAOK1 (5%), TSSK3 (0%), MAP3K19 (0.2%), full screening data are available as supporting information, https://pubmed.ncbi.nlm.nih.gov/33944571/;
Screened at 1 µM, against 468 kinases, KinomeScan(DiscoverX), closest targets as % of control: CSNK1D (22%), CSNK1E (43%), PKNB(8.5%),PRKD1 (5.5%), full screening data are available as supporting information, https://pubmed.ncbi.nlm.nih.gov/33944571/;
In-vitro potency (enzymatic assay): IC50(NIK) = 1097 nM, IC50(PIP5K1C) >10000 nM, IC50(CSNK1D) = 40 nM, IC50(DRAK) >10000 nM, IC50(JAK2) >10000 nM, IC50(PAK5) = 824 nM, IC50(TAOK1) = 225 nM, IC50(TAOK2) = 889 nM, IC50(TYK2) = 1091 nM, https://pubmed.ncbi.nlm.nih.gov/33944571/;
Screened at 1 µM, against 468 kinases, KinomeScan(DiscoverX), closest targets as % of control: CSNK1D (22%), CSNK1E (43%), PKNB(8.5%),PRKD1 (5.5%), full screening data are available as supporting information, https://pubmed.ncbi.nlm.nih.gov/33944571/;
In-vitro potency (enzymatic assay): IC50(NIK) = 1097 nM, IC50(PIP5K1C) >10000 nM, IC50(CSNK1D) = 40 nM, IC50(DRAK) >10000 nM, IC50(JAK2) >10000 nM, IC50(PAK5) = 824 nM, IC50(TAOK1) = 225 nM, IC50(TAOK2) = 889 nM, IC50(TYK2) = 1091 nM, https://pubmed.ncbi.nlm.nih.gov/33944571/;
Selectivity Source Knowledge
Compound image 
Lazertinib
Protein Kinase
EGFR
IC50 = 34
Kinase set
1 µM
Compound EUbOPEN ID
EUB0002108a
SMILES
COC1=C(NC2=NC=CC(N3N=C(C4=CC=CC=C4)C(CN(C)C)=C3)=N2)C=C(NC(C=C)=O)C(N5CCOCC5)=C1
InChIKey
RRMJMHOQSALEJJ-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
ERBB1
Mode of action
Covalent inhibitor
Affinity biochemical assay type
TRF KinEASE-TK assay (Cisbio using 27.71 µM ATP)
Affinity Biochemical Source Knowledge
Selectivity platform
KinomeScan (DiscoverX)
Selectivity platform number of targets
304
Selectivity remarks
Screened at 1 µM, closest targets as % of inhibition, EGFR(T790M,L858R, 98%), EGFR(T790M, 101%), EGFR(L858R, 91%), EGFR(86%), EGFR(L861Q, 86%), AXL(67%), MER(71%), FER(85%), RET(86%), MLK1(97%);
Selectivity Source Knowledge
Compound image 
Cyproterone acetate
Nuclear Receptors
NR3C4
IC50 0 26
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0002141a
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C
InChIKey
UWFYSQMTEOIJJG-FDTZYFLXSA-N
NCBI gene ID
UniProt ID
Mode of action
Antagonist
Affinity on-target cellular assay type
Reporter gene assay (CV-1 cells were cotransfected with MMTV-LUC reporter, pRS-?-Gal as control, pRShAR, and filler DNA (pRS-CAT))
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K)
Compound image 
Diethylstilbestrol
Nuclear Receptors
NR3A1
EC50 0 0.06
Nuclear Receptor set
0.3 µM
Compound EUbOPEN ID
EUB0002144a
SMILES
CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChIKey
RGLYKWWBQGJZGM-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Mode of action
Agonist
Affinity on-target cellular assay type
Reporter gene assay (HeLa cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 0.3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 460 - 500 nM (AOX) reported in literature
Selectivity Source Knowledge
Compound image 
Diethylstilbestrol
Nuclear Receptors
NR3A2
EC50 0 0.02
Nuclear Receptor set
0.3 µM
Compound EUbOPEN ID
EUB0002144a
SMILES
CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChIKey
RGLYKWWBQGJZGM-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Mode of action
Agonist
Affinity on-target cellular assay type
Reporter gene assay (HeLa cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 0.3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 460 - 500 nM (AOX) reported in literature
Selectivity Source Knowledge
Compound image 
Diethylstilbestrol
Nuclear Receptors
NR3B3
IC50 0 630
0
Nuclear Receptor set
3 µM
Compound EUbOPEN ID
EUB0002144a
SMILES
CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChIKey
RGLYKWWBQGJZGM-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Mode of action
Inverse Agonist
Affinity biochemical assay type
FRET assay
Affinity Biochemical Source Knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 460 - 500 nM (AOX) reported in literature
Selectivity Source Knowledge
Compound image 
Eplerenone
Nuclear Receptors
NR3C2
IC50 0 122
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0002145a
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC
InChIKey
JUKPWJGBANNWMW-VWBFHTRKSA-N
NCBI gene ID
UniProt ID
Synonyms
MR
Mode of action
Antagonist
Affinity on-target cellular assay type
Gal4 reporter gene assay (HUH7 cells were cotransfected with a luciferase reporter under Gal4 control and Gal4-MR-LBD)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K)
Compound image 
Fulvestrant
Nuclear Receptors
NR3A1
IC50 0 3.4
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0002149a
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
InChIKey
VWUXBMIQPBEWFH-WCCTWKNTSA-N
NCBI gene ID
UniProt ID
Mode of action
Antagonist (Degrader)
Affinity on-target cellular assay type
Reporter gene assay (MCF-7 cells were transfected with 7x-TK-ERE-Luc reporter plasmid and Renilla-luc as control) (NR3A1), (Cos-7 cells were cotransfected with a reporter containing 5 copies of the Gal4 upstream activation sequenz and Gal4-ER?-LBD) (NR3A2)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 790 nM (NR1H4; FRET-Assay), 1950 nM (NR1I2; transactivation Assay) and 6 nM (sEH) reported in literature
Selectivity Source Knowledge
Compound image 
Fulvestrant
Nuclear Receptors
NR3A2
IC50 0 4
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0002149a
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
InChIKey
VWUXBMIQPBEWFH-WCCTWKNTSA-N
NCBI gene ID
UniProt ID
Mode of action
Antagonist (Degrader)
Affinity on-target cellular assay type
Reporter gene assay (MCF-7 cells were transfected with 7x-TK-ERE-Luc reporter plasmid and Renilla-luc as control) (NR3A1), (Cos-7 cells were cotransfected with a reporter containing 5 copies of the Gal4 upstream activation sequenz and Gal4-ER?-LBD) (NR3A2)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 790 nM (NR1H4; FRET-Assay), 1950 nM (NR1I2; transactivation Assay) and 6 nM (sEH) reported in literature
Selectivity Source Knowledge
Compound image 
Andarine
Nuclear Receptors
NR3C4
Ki 4
0
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0002151a
SMILES
CC(=O)NC1=CC=C(C=C1)OC[C@@](C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O
InChIKey
YVXVTLGIDOACBJ-SFHVURJKSA-N
NCBI gene ID
UniProt ID
Mode of action
Agonist
Affinity biochemical assay type
Competitive radiolabled binding assay
Affinity Biochemical Source Knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: ?Tm(FGFR3) = 2.59 K, all other bromodomains and kinases ?Tm < 2 K
Compound image 
Isoliquiritigenin
Nuclear Receptors
NR3A2
IC50 0 269
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0002153a
SMILES
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O
InChIKey
DXDRHHKMWQZJHT-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Mode of action
Agonist
Affinity biochemical assay type
Competitive binding assay
Affinity Biochemical Source Knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: ?Tm(ABL1) = 6.60 K and ?Tm(GSK3B) = 2.87 K, all other bromodomains and kinases ?Tm < 2 K; IC50 = 1870 nM (NR3A1, binding assay), 2830 nM (17?-HSD1), 360 nM (17?-HSD2), 1540 nM (NLRP3) and 4880 nM (MCP) reported in literature
Selectivity Source Knowledge
Compound image 
Mifepristone
Nuclear Receptors
NR3C1
IC50 0 0.8
Nuclear Receptor set
3 µM
Compound EUbOPEN ID
EUB0002157a
SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
InChIKey
VKHAHZOOUSRJNA-GCNJZUOMSA-N
NCBI gene ID
UniProt ID
Synonyms
GR
Mode of action
Antagonist
Affinity on-target cellular assay type
Reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): fold-activation = 7.41 (NR1C3); Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 5000 nM (NR3A2), 1500 nM (CYP2C8), 4900 nM (CYP2C9), 9500 nM (CYP3A4) and 2020 nM (BSEP) reported in literature
Selectivity Source Knowledge
Compound image 
Mifepristone
Nuclear Receptors
NR3C2
IC50 0 590
Nuclear Receptor set
3 µM
Compound EUbOPEN ID
EUB0002157a
SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
InChIKey
VKHAHZOOUSRJNA-GCNJZUOMSA-N
NCBI gene ID
UniProt ID
Synonyms
MR
Mode of action
Antagonist
Affinity on-target cellular assay type
Reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): fold-activation = 7.41 (NR1C3); Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 5000 nM (NR3A2), 1500 nM (CYP2C8), 4900 nM (CYP2C9), 9500 nM (CYP3A4) and 2020 nM (BSEP) reported in literature
Selectivity Source Knowledge
Compound image 
Mifepristone
Nuclear Receptors
NR3C3
IC50 0 0.18
Nuclear Receptor set
3 µM
Compound EUbOPEN ID
EUB0002157a
SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
InChIKey
VKHAHZOOUSRJNA-GCNJZUOMSA-N
NCBI gene ID
UniProt ID
Mode of action
Antagonist
Affinity on-target cellular assay type
Reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): fold-activation = 7.41 (NR1C3); Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 5000 nM (NR3A2), 1500 nM (CYP2C8), 4900 nM (CYP2C9), 9500 nM (CYP3A4) and 2020 nM (BSEP) reported in literature
Selectivity Source Knowledge
Compound image 
Mifepristone
Nuclear Receptors
NR3C4
IC50 0 5
Nuclear Receptor set
3 µM
Compound EUbOPEN ID
EUB0002157a
SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O
InChIKey
VKHAHZOOUSRJNA-GCNJZUOMSA-N
NCBI gene ID
UniProt ID
Mode of action
Antagonist
Affinity on-target cellular assay type
Reporter gene assay (CV-1 cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel, literature
Selectivity platform number of targets
23
Selectivity remarks
Screened at 3 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): fold-activation = 7.41 (NR1C3); Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K); IC50 = 5000 nM (NR3A2), 1500 nM (CYP2C8), 4900 nM (CYP2C9), 9500 nM (CYP3A4) and 2020 nM (BSEP) reported in literature
Selectivity Source Knowledge
Compound image 
PF-03882845
Nuclear Receptors
NR3C2
IC50 0 9.2
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0002158a
SMILES
C1CCC(C1)[C@H]2[C@H]3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=C4)C(=O)O
InChIKey
XNULRSOGWPFPBL-REWPJTCUSA-N
NCBI gene ID
UniProt ID
Synonyms
MR
Mode of action
Antagonist
Affinity on-target cellular assay type
Gal4 reporter gene assay
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K)
Compound image 
PF-03882845
Nuclear Receptors
NR3C3
IC50 0 416
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0002158a
SMILES
C1CCC(C1)[C@H]2[C@H]3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=C4)C(=O)O
InChIKey
XNULRSOGWPFPBL-REWPJTCUSA-N
NCBI gene ID
UniProt ID
Mode of action
Antagonist
Affinity on-target cellular assay type
Gal4 reporter gene assay
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K)
Compound image 
Ulipristal acetate
Nuclear Receptors
NR3C3
EC50 0 100
Nuclear Receptor set
1 µM
Compound EUbOPEN ID
EUB0002164a
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C
InChIKey
OOLLAFOLCSJHRE-ZHAKMVSLSA-N
NCBI gene ID
UniProt ID
Mode of action
Agonist (Modulator)
Affinity on-target cellular assay type
Reporter gene assay (CHO cells)
Affinity on-target cellular source knowledge
Selectivity platform
Nuclear receptor panel, bromodomain and kinase panel
Selectivity platform number of targets
23
Selectivity remarks
Screened at 1 µM against NR1A1, NR1B1, NR1C3, NR1F3, NR1H3, NR1I1, NR1I2, NR1I3, NR2A1, NR2B1, NR4A1, NR5A2 and VP16 in a Gal4 hybrid reporter gene assay (HEK293T cells were cotransfected with pFR-Luc reporter, pRL-SV40 control reporter and pFA-CMV containing the Gal4-DBD fused with human NR-LBD of interest or pECE-SV40-Gal4-VP16): clean selectivty profile with no significant agonism/antagonism detected; Screened at 20 µM in a bromodomain and kinase panel against ABL1, AURKA, BRD4, BRPF1, CDK2, CSNK1D, FGFR3, GSK3B, MAPK1, TRIM24 in DSF assays: clean selectivity profile with no significant binding (?Tm < 2 K)
Compound image 
(5Z)-7-Oxozeaenol
Protein Kinase
MAP3K7
IC50 = 8.1
EC50 < 100
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002167a
SMILES
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey
NEQZWEXWOFPKOT-UXGSFGIESA-N
NCBI gene ID
UniProt ID
Synonyms
MEKK7
Mode of action
Inhibitor
Affinity biochemical assay type
Radiometric kinase assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Immunoblot assay (using catalytically active FLAG-tagged TAK1 together with TAB1 in HEK293 cells)
Affinity on-target cellular source knowledge
Selectivity platform
KINOMEscan (DiscoverX)
Selectivity platform number of targets
456
Selectivity remarks
Screened at 1 µM and 10 µM against 456 kinases (KinomeScan DiscoverX), closest targets as % of inhibition at 1 µM: RIOK3 (74%), MAP2K1 (0.65%), MAP2K2 (0.75%), PDGFRB (1.5%), MAP2K5 (0.2%), FLT4(8.2%), MAP2K4 (19%), FLT1(16%), FLT3(4.2%), KIT (20%), TGFBR2(3.8%), STK36 (7.1%), MAP2K3 (22%), ACVR1 (21%), MAP3K20 (5.6%), PRKD2 (72%), RSK4 (34%), MAP3K7 (58%), BIKE (68%), KDR (78%), CDKL2 (76%), screening data for 10 µM available as supporting information;
Screened at 1 µM, closest targets as % of control: MAP2K5 (0.2%), MAP2K1 (0.7%), MAP2K2 (0.8%), KIT (D816V, 1%), GAK (10%), FLT3(N841I), TGFBR2 (3.8%), FLT3 (4.2%), FLT3 (ITD, 4.2%), MLTK (5.6%), STK36 (7.1%), FLT3(D835Y, 8.0%), FLT4 (8.2%), FLT3 (K663Q, 8.6%), full screening data available, also screened at 10 µM, 22 kinases with <10% of control https://lincs.hms.harvard.edu/db/datasets/20211/results;
Screened in KiNative profiling against 170 kinases, using SK-CO-1 cells, closest targets as % of inhibition: ARAF (85.5%), MAP4K1 (77.3%), MAP2K1 (89.4%), MAP2K2 (95%), MAP2K5 (86.8%), TAK1 (90%), MAP3K20 (87.5%), https://www.sciencedirect.com/science/article/pii/S0968089616312378?via%3Dihub;
Screened at 1 µM, closest targets as % of control: MAP2K5 (0.2%), MAP2K1 (0.7%), MAP2K2 (0.8%), KIT (D816V, 1%), GAK (10%), FLT3(N841I), TGFBR2 (3.8%), FLT3 (4.2%), FLT3 (ITD, 4.2%), MLTK (5.6%), STK36 (7.1%), FLT3(D835Y, 8.0%), FLT4 (8.2%), FLT3 (K663Q, 8.6%), full screening data available, also screened at 10 µM, 22 kinases with <10% of control https://lincs.hms.harvard.edu/db/datasets/20211/results;
Screened in KiNative profiling against 170 kinases, using SK-CO-1 cells, closest targets as % of inhibition: ARAF (85.5%), MAP4K1 (77.3%), MAP2K1 (89.4%), MAP2K2 (95%), MAP2K5 (86.8%), TAK1 (90%), MAP3K20 (87.5%), https://www.sciencedirect.com/science/article/pii/S0968089616312378?via%3Dihub;
Selectivity Source Knowledge
Compound image 
(5Z)-7-Oxozeaenol
Protein Kinase
KDR
IC50 = 52
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002167a
SMILES
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey
NEQZWEXWOFPKOT-UXGSFGIESA-N
NCBI gene ID
UniProt ID
Synonyms
FLK1, VEGFR, VEGFR2, CD309
Mode of action
Inhibitor
Affinity biochemical assay type
Enzymatic assay
Affinity Biochemical Source Knowledge
Selectivity platform
KINOMEscan (DiscoverX)
Selectivity platform number of targets
456
Selectivity remarks
Screened at 1 µM and 10 µM against 456 kinases (KinomeScan DiscoverX), closest targets as % of inhibition at 1 µM: RIOK3 (74%), MAP2K1 (0.65%), MAP2K2 (0.75%), PDGFRB (1.5%), MAP2K5 (0.2%), FLT4(8.2%), MAP2K4 (19%), FLT1(16%), FLT3(4.2%), KIT (20%), TGFBR2(3.8%), STK36 (7.1%), MAP2K3 (22%), ACVR1 (21%), MAP3K20 (5.6%), PRKD2 (72%), RSK4 (34%), MAP3K7 (58%), BIKE (68%), KDR (78%), CDKL2 (76%), screening data for 10 µM available as supporting information;
Screened at 1 µM, closest targets as % of control: MAP2K5 (0.2%), MAP2K1 (0.7%), MAP2K2 (0.8%), KIT (D816V, 1%), GAK (10%), FLT3(N841I), TGFBR2 (3.8%), FLT3 (4.2%), FLT3 (ITD, 4.2%), MLTK (5.6%), STK36 (7.1%), FLT3(D835Y, 8.0%), FLT4 (8.2%), FLT3 (K663Q, 8.6%), full screening data available, also screened at 10 µM, 22 kinases with <10% of control https://lincs.hms.harvard.edu/db/datasets/20211/results;
Screened in KiNative profiling against 170 kinases, using SK-CO-1 cells, closest targets as % of inhibition: ARAF (85.5%), MAP4K1 (77.3%), MAP2K1 (89.4%), MAP2K2 (95%), MAP2K5 (86.8%), TAK1 (90%), MAP3K20 (87.5%), https://www.sciencedirect.com/science/article/pii/S0968089616312378?via%3Dihub;
Screened at 1 µM, closest targets as % of control: MAP2K5 (0.2%), MAP2K1 (0.7%), MAP2K2 (0.8%), KIT (D816V, 1%), GAK (10%), FLT3(N841I), TGFBR2 (3.8%), FLT3 (4.2%), FLT3 (ITD, 4.2%), MLTK (5.6%), STK36 (7.1%), FLT3(D835Y, 8.0%), FLT4 (8.2%), FLT3 (K663Q, 8.6%), full screening data available, also screened at 10 µM, 22 kinases with <10% of control https://lincs.hms.harvard.edu/db/datasets/20211/results;
Screened in KiNative profiling against 170 kinases, using SK-CO-1 cells, closest targets as % of inhibition: ARAF (85.5%), MAP4K1 (77.3%), MAP2K1 (89.4%), MAP2K2 (95%), MAP2K5 (86.8%), TAK1 (90%), MAP3K20 (87.5%), https://www.sciencedirect.com/science/article/pii/S0968089616312378?via%3Dihub;
Selectivity Source Knowledge
Compound image 
BAY-7424
Hydrolase
PDE9A
IC50 > 10000
EC50 > 10000
Other targets set
1 µM
Compound EUbOPEN ID
EUB0002186bCl
SMILES
CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2.Cl
InChIKey
NPPMVTBTTJNVKP-CYBMUJFWSA-N
NCBI gene ID
UniProt ID
Synonyms
HSPDE9A2
Mode of action
Negative control for BAY-7081
Affinity biochemical assay type
Scintillation Proximity Assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Cellular PDE9A assay (using recombinant CHO cell line stably expressing murine PDE9A)
Affinity on-target cellular source knowledge
Selectivity platform
Eurofins Panlabs screen
Selectivity platform number of targets
15
Selectivity remarks
Screened at 10 µM against PDE1A, PDE2A, PDE3A, PDE3B, PDE4A, PDE4B, PDE4C, PDE4D, PDE5A, PDE6, PDE7A, PDE7B, PDE8A, PDE10A, PDE11A, closest target as % of inhibiton: PDE9A(62%)
Selectivity Source Knowledge
Compound image 
BI-0955
Oxidoreductase
HSD17B13
Ki > 10000
IC50 > 10000
Other targets set
1 µM
Compound EUbOPEN ID
EUB0002187a
SMILES
CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(OC)c3F)s2)c1=O
InChIKey
TVCKWZATGBVYEN-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
FLDP, HMFN0376, NIIL497, SCDR9, SDR16C3
Mode of action
Negative control for BI-3231
Affinity biochemical assay type
Enzyme activity assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Cellular human HSD17B13 assay (custom-made stably overexpressing hHSD17B13-Myc/DDK HEK293 cells)
Affinity on-target cellular source knowledge
Selectivity platform
SafetyScreen44™ (Eurofins)
Selectivity platform number of targets
44
Selectivity remarks
Screened at 10 µM, closest targets as % of control: COX2 (49%), 5HT2B/H agonist (45%)
Selectivity Source Knowledge
Compound image 
BI-3231
Oxidoreductase
HSD17B13
Ki 0 0.7
IC50 0 11
Other targets set
1 µM
Compound EUbOPEN ID
EUB0002188a
SMILES
CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey
XKDHFIPNTTUSIA-UHFFFAOYSA-N
NCBI gene ID
UniProt ID
Synonyms
FLDP, HMFN0376, NIIL497, SCDR9, SDR16C3
Mode of action
inhibitor
Negative control
BI-0955
Affinity biochemical assay type
Enzyme activity assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Cellular human HSD17B13 assay (custom-made stably overexpressing hHSD17B13-Myc/DDK HEK293 cells)
Affinity on-target cellular source knowledge
Selectivity platform
SafetyScreen44™ (Eurofins)
Selectivity platform number of targets
44
Selectivity remarks
Screened at 10 µM, closest targets as % of control: COX2 (49%), NA+/SITE2/R(73%)
Selectivity Source Knowledge
Compound image 
CCT369260
Apoptosis regulator
BCL6
IC50 0 520
DC50 0 90
Other targets set
1 µM
Compound EUbOPEN ID
EUB0002206a
SMILES
C[C@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@@H](C)C1(F)F
InChIKey
VFNPUAOAEFMXQI-GASCZTMLSA-N
NCBI gene ID
UniProt ID
Synonyms
BCL6, BCL5, LAZ3, ZBTB27, ZNF51
Mode of action
degrader
Negative control
CCT393732
Affinity biochemical assay type
TR-FRET assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Immunofluorescence-based BCL6 degradation assay (in SUDHL-4 cells)
Affinity on-target cellular source knowledge
Selectivity platform
GPCR panel (PDSP screen)
Selectivity platform number of targets
45
Selectivity remarks
Screened at 10 µM, closest targets as % of inhibition: OPRM1 (86%), GABA/PBR (59.57%), ADORA1 (93.08%), HRH3 (60.67%), TMEM97 (85.65%), ADRB3 (65.27%), SLC6A3 (50.76%), HTR1D (56.54%), AVPR1A (78.62%), SIGMAR1 (47.38%); In-vitro potency (enzymatic assay): Ki(OPRM1) = 872.47 nM, Ki(GABA/PBR) = 1113.88 nM, Ki(ADORA1) = 1630.55 nM, Ki(HRH3) = 2333.56 nM, Ki(TMEM97) = 2503.46 nM, Ki(ADRB3) = 3994.88 nM, Ki(SLC6A3) = 5087.69 nM, Ki(HTR1D) = 6174.88 nM
Selectivity Source Knowledge
Compound image 
CCT393732
Apoptosis regulator
BCL6
IC50 0 21000
DC50 > 10000
Other targets set
1 µM
Compound EUbOPEN ID
EUB0002207a
SMILES
C[C@H]1CN(c2nccc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@@H](C)C1(F)F
InChIKey
MLRMGHITRSOINN-IYBDPMFKSA-N
NCBI gene ID
UniProt ID
Synonyms
BCL6, BCL5, LAZ3, ZBTB27, ZNF51
Mode of action
Negative control for CCT369260
Affinity biochemical assay type
TR-FRET assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
MSD degrader assay (OCI-LY1 cells)
Affinity on-target cellular source knowledge
Compound image 
CS640s
Protein Kinase
CAMK1
0
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002216a
SMILES
CNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(C)C)nc(C(C)C)c1
InChIKey
BULCCNLYFBCNHQ-HNNXBMFYSA-N
NCBI gene ID
UniProt ID
Synonyms
CaMKI, CaMKI-alpha
Mode of action
Negative control for CS640
Selectivity platform
Kinase panel (DSF assay)
Selectivity platform number of targets
100
Selectivity remarks
Screened at 20 µM, closest targets as shift in temperature: dTm(DCAMKL1) = 1.69 K, dTm(DMPK1) = 1.16 K, dTm(EPHA7) = 1.33 K, dTm(CAMK1D) = 1.71 K, dTm(CAMK1G) = 2.02 K, dTm(TIF1) = 2.74 K, dTm(TLK1) = 1.18K
Selectivity Source Knowledge
Compound image 
CS640s
Protein Kinase
CAMK1G
dTm 0 2.02
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002216a
SMILES
CNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(C)C)nc(C(C)C)c1
InChIKey
BULCCNLYFBCNHQ-HNNXBMFYSA-N
NCBI gene ID
UniProt ID
Synonyms
VWS1, CLICKIII, dJ272L16.1
Mode of action
Negative control for CS640
Affinity biochemical assay type
DSF assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (DSF assay)
Selectivity platform number of targets
100
Selectivity remarks
Screened at 20 µM, closest targets as shift in temperature: dTm(DCAMKL1) = 1.69 K, dTm(DMPK1) = 1.16 K, dTm(EPHA7) = 1.33 K, dTm(CAMK1D) = 1.71 K, dTm(CAMK1G) = 2.02 K, dTm(TIF1) = 2.74 K, dTm(TLK1) = 1.18K
Selectivity Source Knowledge
Compound image 
CS640s
Protein Kinase
CAMK1D
dTm 0 1.71
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002216a
SMILES
CNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(C)C)nc(C(C)C)c1
InChIKey
BULCCNLYFBCNHQ-HNNXBMFYSA-N
NCBI gene ID
UniProt ID
Synonyms
CKLiK
Mode of action
Negative control for CS640
Affinity biochemical assay type
DSF assay
Affinity Biochemical Source Knowledge
Selectivity platform
Kinase panel (DSF assay)
Selectivity platform number of targets
100
Selectivity remarks
Screened at 20 µM, closest targets as shift in temperature: dTm(DCAMKL1) = 1.69 K, dTm(DMPK1) = 1.16 K, dTm(EPHA7) = 1.33 K, dTm(CAMK1D) = 1.71 K, dTm(CAMK1G) = 2.02 K, dTm(TIF1) = 2.74 K, dTm(TLK1) = 1.18K
Selectivity Source Knowledge
Compound image 
CS640s
Protein Kinase
PNCK
0
Kinase set
100 nM
Compound EUbOPEN ID
EUB0002216a
SMILES
CNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(C)C)nc(C(C)C)c1
InChIKey
BULCCNLYFBCNHQ-HNNXBMFYSA-N
NCBI gene ID
UniProt ID
Synonyms
MGC45419, CaMK1b
Mode of action
Negative control for CS640
Selectivity platform
Kinase panel (DSF assay)
Selectivity platform number of targets
100
Selectivity remarks
Screened at 20 µM, closest targets as shift in temperature: dTm(DCAMKL1) = 1.69 K, dTm(DMPK1) = 1.16 K, dTm(EPHA7) = 1.33 K, dTm(CAMK1D) = 1.71 K, dTm(CAMK1G) = 2.02 K, dTm(TIF1) = 2.74 K, dTm(TLK1) = 1.18K
Selectivity Source Knowledge
Compound image 
FHT-2344
Bromodomain
SMARCA2@BRD
IC50 0 13.8
IC50 0 29.8
Epigenetic set
1 µM
Compound EUbOPEN ID
EUB0002234a
SMILES
COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey
APLVGTKXOIMODQ-IBGZPJMESA-N
NCBI gene ID
UniProt ID
Synonyms
BAF190, hSNF2a, hBRM, Sth1p, SNF2LA, BRM, SNF2, SWI2
Mode of action
inhibitor
Negative control
FHT-5908
Affinity biochemical assay type
ADP-Glo assay
Affinity Biochemical Source Knowledge
Affinity on-target cellular assay type
Luciferase transporter assay (SMARCA-mutant cell line)
Affinity on-target cellular source knowledge
Selectivity platform
GPCR panel (PDSP screen)
Selectivity platform number of targets
45
Selectivity remarks
Screened at 10 µM, closest targets as % of inhibition: SLC6A3 (-87.78%), HTR2B (48.2%); In-vitro potency (enzymatic assay): Ki(SLC6A3) >10000 nM
Selectivity Source Knowledge
Compound image 