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Compound Detail

CHEMBL208587

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COc1ccc(/C=C/C(=O)C(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208587
Phase Preclinical
Structure Type MOL
InChI Key PHWBSWZXLDMWQC-JMQWPVDRSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.22
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O6
MW 410.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.14

Activity Summary

IC50 4 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 5.99 5.99 1020.0 1
MCF7
CHEMBL387
 IC50 5.96 5.96 1090.0 1
PC-3
CHEMBL390
 IC50 5.46 5.46 3500.0 1
LNCaP
CHEMBL612518
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 1020.0 nM 5.99 Antiproliferative activity against human SKBR3 cells after 72 hrs by MTS-PMS ass... 19019687
MCF7 IC50 = 1090.0 nM 5.96 Antiproliferative activity against human MCF7 cells after 72 hrs by MTS-PMS assa... 19019687
PC-3 IC50 = 3500.0 nM 5.46 Cytotoxicity against human PC3 cell line 16789753
LNCaP IC50 = 5800.0 nM 5.24 Cytotoxicity against human LNCaP cell line 16789753

Literature References

PubMed DOI Target Context # Activities
16789753 10.1021/jm051043z LNCaP 1
16789753 10.1021/jm051043z PC-3 1
19019687 10.1016/j.bmc.2008.10.057 SK-BR-3 1
19019687 10.1016/j.bmc.2008.10.057 MCF7 1

Data from ChEMBL 36 via Core Engine