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

CHEMBL6044782

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)(C)OC(=O)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6044782
Phase Preclinical
Structure Type MOL
InChI Key MNMJQLNHQRWZST-FLWNBWAVSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

577.6
MW (Da)
7.24
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37BrN2O3
MW 577.56
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.65

Activity Summary

IC50 8 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 7.54 7.54 29.0 2
Steroid hormone receptor ERR2
CHEMBL3751
 IC50 5.96 5.96 1090.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1090.0 1
Steroid hormone receptor ERR1
CHEMBL3429
 IC50 5.08 5.08 8250.0 2
Estrogen receptor
CHEMBL206
 IC50 5.06 5.06 8800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 29.0 nM 7.54 Binding Assay: ERRγ: The arylethene derivative of the present invention was sequ... -
Estrogen-related receptor gamma IC50 = 29.0 nM 7.54 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Unchecked IC50 = 1090.0 nM 5.96 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Steroid hormone receptor ERR2 IC50 = 1090.0 nM 5.96 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Steroid hormone receptor ERR1 IC50 = 8250.0 nM 5.08 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Steroid hormone receptor ERR1 IC50 = 8250.0 nM 5.08 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Estrogen receptor IC50 = 8800.0 nM 5.06 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Estrogen receptor IC50 = 8800.0 nM 5.06 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -

Data from ChEMBL 36 via Core Engine