Compound name
XCT790
Protein family
Nuclear Receptors
Target name
NR3B1
Affinity on-target cellular (nM)
370
CG-Set
Nuclear Receptor set
Recommended Concentration
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
Mode of action
Inverse Agonist
Affinity on-target cellular definition
IC50
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
https://doi.org/10.1021/jm049334f
Affinity on-target cellular relation
0
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
https://doi.org/10.1021/jm100888d
Selectivity Number of Off-targets
2