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Compound Detail

CHEMBL155580

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CC(C)C(Cl)=C(c1ccc(O)cc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155580
Phase Preclinical
Structure Type MOL
InChI Key HBFVIRZVXLFQGB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

288.8
MW (Da)
4.75
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClO2
MW 288.77
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.17

Activity Summary

EC50 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7S
CHEMBL614328
 EC50 9.8 9.8 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7S EC50 = 0.16 nM 9.8 Agonist activity against MCF-7 cell proliferation 1738150

Literature References

PubMed DOI Target Context # Activities
1738150 10.1021/jm00081a021 MCF7S 6
1738150 10.1021/jm00081a021 Estrogen receptor 2
1738150 10.1021/jm00081a021 Protein kinase C, PKC; classical 2
1738150 10.1021/jm00081a021 BT-20 2
1738150 10.1021/jm00081a021 Unchecked 1

Data from ChEMBL 36 via Core Engine