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Compound Detail

CHEMBL1091535

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CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091535
Phase Preclinical
Structure Type MOL
InChI Key SCVIEONTACSLJA-DBJGKHSESA-N

Known Names

GW7604
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
1
Known Names

Molecular Properties

370.4
MW (Da)
5.86
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22O3
MW 370.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.37

Activity Summary

IC50 10 meas. best 8.42
Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 9.0 9.0 1.0 1
Estrogen receptor beta
CHEMBL242
 IC50 8.42 7.8 3.8 3
Estrogen receptor
CHEMBL206
 IC50 8.36 7.75 4.4 3
MCF7
CHEMBL387
 IC50 7.28 6.7233 52.0 3
Unchecked
CHEMBL612545
 IC50 6.02 6.02 956.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 1.0 nM 9.0 Displacement of [3H]estradiol from full-length human ERalpha receptor by scintil... 28657320
Estrogen receptor beta IC50 = 3.77 nM 8.42 Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR... 33904307
Estrogen receptor IC50 = 4.4 nM 8.36 Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... 28426931
Estrogen receptor IC50 = 5.35 nM 8.27 Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by T... 33904307
Estrogen receptor beta IC50 = 6.8 nM 8.17 Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinan... 28426931
MCF7 IC50 = 52.0 nM 7.28 Antiproliferative activity against human ER-positive MCF7 cells assessed as redu... 33904307
MCF7 IC50 = 100.0 nM 7.0 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28426931
Estrogen receptor beta IC50 = 154.0 nM 6.81 Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... 33904307
Estrogen receptor IC50 = 238.0 nM 6.62 Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... 33904307
Unchecked IC50 = 956.9 nM 6.02 Antiproliferative activity against human MCF-7/TAMR-1 cells assessed as reductio... 33904307
MCF7 IC50 = 1300.0 nM 5.89 Antiproliferative activity against ER-dependent human MCF7 cells after 72 hrs by... 28426931

Literature References

PubMed DOI Target Context # Activities
20334372 10.1021/jm100047k MCF7 10
33904307 10.1021/acs.jmedchem.0c02230 Estrogen receptor 7
20334372 10.1021/jm100047k Estrogen receptor 6
28426931 10.1021/acs.jmedchem.6b01917 MCF7 3
33904307 10.1021/acs.jmedchem.0c02230 Estrogen receptor beta 3
28657320 10.1021/acs.jmedchem.7b00585 Estrogen receptor 2
28426931 10.1021/acs.jmedchem.6b01917 Estrogen receptor 2
28426931 10.1021/acs.jmedchem.6b01917 Estrogen receptor beta 2
33904307 10.1021/acs.jmedchem.0c02230 Unchecked 2
20334372 10.1021/jm100047k Unchecked 1
20334372 10.1021/jm100047k Estrogen receptor beta 1
28657320 10.1021/acs.jmedchem.7b00585 MDA-MB-231 1
28426931 10.1021/acs.jmedchem.6b01917 Unchecked 1
33904307 10.1021/acs.jmedchem.0c02230 MCF7 1
33904307 10.1021/acs.jmedchem.0c02230 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine