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Quick search ChEMBL 36
Compound Detail

CHEMBL334773

DIARYLPROPIONITRILE
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N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334773
Name DIARYLPROPIONITRILE
Phase Preclinical
Structure Type MOL
InChI Key GHZHWDWADLAOIQ-UHFFFAOYSA-N
2
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
2.95
ALogP
3
HBA
2
HBD
64.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H13NO2
MW 239.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.27

Activity Summary

EC50 22 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 9.18 8.6164 0.7 11
Estrogen receptor
CHEMBL206
 EC50 8.47 6.7744 3.4 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 0.66 nM 9.18 Agonist activity at human ER-beta transfected in HEC-1 cells assessed as transcr... 35964426
Estrogen receptor beta EC50 = 0.71 nM 9.15 Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta lig... 22122563
Estrogen receptor beta EC50 = 0.82 nM 9.09 Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected... 27692995
Estrogen receptor beta EC50 = 0.85 nM 9.07 Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcripti... 19286283
Estrogen receptor beta EC50 = 1.1 nM 8.96 Agonist activity at estrogen receptor beta (unknown origin) after 22 hrs by cell... 29741891
Estrogen receptor beta EC50 = 1.9 nM 8.72 Binding affinity to human GST-tagged estrogen receptor beta ligand binding domai... 29741891
Estrogen receptor beta EC50 = 3.3 nM 8.48 Agonist activity at human ERbeta expressed in HEC-1 cells coexpressing beta-gal ... 22122563
Estrogen receptor EC50 = 3.4 nM 8.47 Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha li... 22122563
Estrogen receptor beta EC50 = 3.7 nM 8.43 Agonist activity at human ERbeta expressed in U2OS cells coexpressing pCMX-hSRC3... 22122563
Estrogen receptor beta EC50 = 6.0 nM 8.22 Transcriptional potency (EC50) at Human estrogen receptor Beta 11708925
Estrogen receptor beta EC50 = 16.7 nM 7.78 Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding d... 22122563
Estrogen receptor EC50 = 20.0 nM 7.7 Transcriptional potency (EC50) at Human estrogen receptor alpha 11708925
Estrogen receptor beta EC50 = 20.0 nM 7.7 Estrogenic activity at ERbeta (unknown origin) expressed in human MDA-MB-231/bet... 29641206
Estrogen receptor EC50 = 66.0 nM 7.18 Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcript... 19286283
Estrogen receptor EC50 = 80.0 nM 7.1 Estrogenic activity at ERalpha in human Ishikawa cells assessed as induction of ... 29641206
Estrogen receptor EC50 = 208.0 nM 6.68 Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC... 22122563
Estrogen receptor EC50 = 304.0 nM 6.52 Agonist activity at human ERalpha expressed in HEC-1 cells coexpressing beta-gal... 22122563
Estrogen receptor EC50 = 876.0 nM 6.06 Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding ... 22122563
Estrogen receptor EC50 = 2300.0 nM 5.64 Agonist activity at estrogen receptor alpha (unknown origin) after 22 hrs by cel... 29741891
Estrogen receptor EC50 = 2390.0 nM 5.62 Agonist activity at human ERalpha receptor expressed in HEK293T cells transfecte... 27692995

Literature References

PubMed DOI Target Context # Activities
29741891 10.1021/acs.jmedchem.7b01601 ADMET 15
22122563 10.1021/jm201436k Estrogen receptor beta 11
22122563 10.1021/jm201436k Estrogen receptor 11
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 7
29741891 10.1021/acs.jmedchem.7b01601 Mus musculus 7
22122563 10.1021/jm201436k Unchecked 6
11708925 10.1021/jm010254a Estrogen receptor 6
30967304 10.1016/j.bmc.2019.04.003 Estrogen receptor beta 5
19286283 10.1016/j.ejmech.2009.02.006 Estrogen receptor 3
29741891 10.1021/acs.jmedchem.7b01601 Estrogen receptor beta 3
19286283 10.1016/j.ejmech.2009.02.006 Estrogen receptor beta 3
19286283 10.1016/j.ejmech.2009.02.006 Unchecked 3
19356928 10.1016/j.bmcl.2009.03.075 Estrogen receptor beta 3
11708925 10.1021/jm010254a Estrogen receptor beta 3
27692995 10.1016/j.bmc.2016.09.047 Unchecked 2
29741891 10.1021/acs.jmedchem.7b01601 Estrogen receptor 2
27692995 10.1016/j.bmc.2016.09.047 Estrogen receptor 2
27692995 10.1016/j.bmc.2016.09.047 Estrogen receptor beta 2

Data from ChEMBL 36 via Core Engine