Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4802716

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4802716
Phase Preclinical
Structure Type MOL
InChI Key WFBBMXRSHREWDN-NVQSTNCTSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
6.71
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37NO2
MW 455.64
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.11

Activity Summary

IC50 12 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 7.31 7.165 49.0 4
Estrogen receptor
CHEMBL206
 IC50 5.86 5.61 1381.0 4
Steroid hormone receptor ERR2
CHEMBL3751
 IC50 5.32 5.245 4822.0 2
Unchecked
CHEMBL612545
 IC50 5.32 5.245 4822.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 49.0 nM 7.31 Binding Assay: ERRγ: The arylethene derivative of the present invention was sequ... -
Estrogen-related receptor gamma IC50 = 49.0 nM 7.31 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Estrogen-related receptor gamma IC50 = 95.0 nM 7.02 Binding Assay: ERRγ: The arylethene derivative of the present invention was sequ... -
Estrogen-related receptor gamma IC50 = 95.0 nM 7.02 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Estrogen receptor IC50 = 1381.0 nM 5.86 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Estrogen receptor IC50 = 1381.0 nM 5.86 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Estrogen receptor IC50 = 4371.0 nM 5.36 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Estrogen receptor IC50 = 4371.0 nM 5.36 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Unchecked IC50 = 4822.0 nM 5.32 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Steroid hormone receptor ERR2 IC50 = 4822.0 nM 5.32 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Unchecked IC50 = 6766.0 nM 5.17 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Steroid hormone receptor ERR2 IC50 = 6766.0 nM 5.17 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -

Data from ChEMBL 36 via Core Engine