diarylpropionitrile [Ligand Id: 2825] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL334773 (2,3-Bis(4-Hydroxyphenyl)Propanenitrile, Diarylpropionitrile)
  • Estrogen receptor-α/Estrogen receptor alpha in Human [ChEMBL: CHEMBL206] [GtoPdb: 620] [UniProtKB: P03372]
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  • Estrogen receptor-β/Estrogen receptor beta in Human [ChEMBL: CHEMBL242] [GtoPdb: 621] [UniProtKB: Q92731]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
Estrogen receptor-α/Estrogen receptor alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL206] [GtoPdb: 620] [UniProtKB: P03372]
ChEMBL Antagonist activity at estrogen receptor alpha (unknown origin) assessed as inhibition of estradiol-induced response after 22 hrs by cell-based luciferase reporter gene assay B 5 pEC50 >10000 nM EC50 J Med Chem (2018) 61: 4720-4738 [PMID:29741891]
ChEMBL Agonist activity at estrogen receptor alpha (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay B 5.64 pEC50 2300 nM EC50 J Med Chem (2018) 61: 4720-4738 [PMID:29741891]
ChEMBL Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitment of fluorescein-labelled SRC3 after 1 hr by TR-FRET assay B 6.06 pEC50 876 nM EC50 J Med Chem (2012) 55: 528-537 [PMID:22122563]
ChEMBL Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay F 6.52 pEC50 304 nM EC50 J Med Chem (2012) 55: 528-537 [PMID:22122563]
ChEMBL Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay F 6.68 pEC50 208 nM EC50 J Med Chem (2012) 55: 528-537 [PMID:22122563]
GtoPdb - - 7.18 pEC50 66 nM EC50 Brain Res (2009) 1290: 1-11 [PMID:19596275]
ChEMBL Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay F 7.18 pEC50 66 nM EC50 Eur J Med Chem (2009) 44: 3412-3424 [PMID:19286283]
ChEMBL Transcriptional potency (EC50) at Human estrogen receptor alpha B 7.7 pEC50 20 nM EC50 J Med Chem (2001) 44: 4230-4251 [PMID:11708925]
ChEMBL Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha ligand binding domain expressed in Escherichia coli BL21 cells after 1 hr by TR-FRET assay B 8.47 pEC50 3.4 nM EC50 J Med Chem (2012) 55: 528-537 [PMID:22122563]
Estrogen receptor-β/Estrogen receptor beta in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL242] [GtoPdb: 621] [UniProtKB: Q92731]
GtoPdb - - 8.6 pKi - - - J Med Chem (2000) 43: 4934-47 [PMID:11150164];
J Med Chem (2001) 44: 4230-51 [PMID:11708925]
ChEMBL Antagonist activity at estrogen receptor beta (unknown origin) assessed as inhibition of estradiol-induced response after 22 hrs by cell-based luciferase reporter gene assay B 5 pEC50 >10000 nM EC50 J Med Chem (2018) 61: 4720-4738 [PMID:29741891]
ChEMBL Estrogenic activity at ERbeta (unknown origin) expressed in human MDA-MB-231/beta41 cells after 18 hrs by renilla luciferase reporter gene assay B 7.7 pEC50 20 nM EC50 J Nat Prod (2018) 81: 966-975 [PMID:29641206]
ChEMBL Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitment of fluorescein-labelled SRC3 after 1 hr by TR-FRET assay B 7.78 pEC50 16.7 nM EC50 J Med Chem (2012) 55: 528-537 [PMID:22122563]
ChEMBL Transcriptional potency (EC50) at Human estrogen receptor Beta B 8.22 pEC50 6 nM EC50 J Med Chem (2001) 44: 4230-4251 [PMID:11708925]
ChEMBL Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay F 8.43 pEC50 3.7 nM EC50 J Med Chem (2012) 55: 528-537 [PMID:22122563]
ChEMBL Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal assessed as luciferase activity after 24 hrs by reporter gene assay F 8.48 pEC50 3.3 nM EC50 J Med Chem (2012) 55: 528-537 [PMID:22122563]
ChEMBL Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay B 8.72 pEC50 1.9 nM EC50 J Med Chem (2018) 61: 4720-4738 [PMID:29741891]
ChEMBL Agonist activity at estrogen receptor beta (unknown origin) after 22 hrs by cell-based luciferase reporter gene assay B 8.96 pEC50 1.1 nM EC50 J Med Chem (2018) 61: 4720-4738 [PMID:29741891]
GtoPdb - - 9.07 pEC50 0.85 nM EC50 Brain Res (2009) 1290: 1-11 [PMID:19596275]
ChEMBL Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter gene assay F 9.07 pEC50 0.85 nM EC50 Eur J Med Chem (2009) 44: 3412-3424 [PMID:19286283]
ChEMBL Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay B 9.09 pEC50 0.82 nM EC50 Bioorg Med Chem (2016) 24: 5895-5910 [PMID:27692995]
ChEMBL Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 hr by TR-FRET assay B 9.15 pEC50 0.71 nM EC50 J Med Chem (2012) 55: 528-537 [PMID:22122563]

ChEMBL data shown on this page come from version 33:

Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]