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Compound Detail

CHEMBL4597043

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

Basic Information

ChEMBL ID CHEMBL4597043
Phase Preclinical
Structure Type MOL
InChI Key RUUIHSHMHGOGMZ-QVIHXGFCSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.65
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.43
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 C30H36N2O2
MW 456.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.39

Activity Summary

IC50 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 7.4 7.34 40.0 3
Estrogen receptor
CHEMBL206
 IC50 5.91 5.8633 1240.0 3
Steroid hormone receptor ERR2
CHEMBL3751
 IC50 5.88 5.88 1330.0 1
Unchecked
CHEMBL612545
 IC50 5.88 5.88 1330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 40.0 nM 7.4 Binding Assay: ERRγ: The arylethene derivative of the present invention was sequ... -
Estrogen-related receptor gamma IC50 = 40.0 nM 7.4 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Estrogen-related receptor gamma IC50 = 60.0 nM 7.22 Binding Assay: ERRγ: The arylethene derivative of the present invention was sequ... -
Estrogen receptor IC50 = 1240.0 nM 5.91 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Estrogen receptor IC50 = 1240.0 nM 5.91 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Unchecked IC50 = 1330.0 nM 5.88 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Steroid hormone receptor ERR2 IC50 = 1330.0 nM 5.88 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Estrogen receptor IC50 = 1700.0 nM 5.77 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -

Data from ChEMBL 36 via Core Engine