Compound name
Fulvestrant
Protein family
Nuclear Receptors
Target name
NR3A1
Affinity on-target cellular (nM)
3.4
CG-Set
Nuclear Receptor set
Recommended Concentration
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
Mode of action
Antagonist (Degrader)
Affinity on-target cellular definition
IC50
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
https://doi.org/10.1021/acs.jmedchem.7b01682
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): 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
https://doi.org/10.1016/j.bmc.2013.04.069
https://doi.org/10.1016/j.bmcl.2013.04.083
Selectivity Number of Off-targets
3