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Compound Detail

CHEMBL480802

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

Basic Information

ChEMBL ID CHEMBL480802
Phase Preclinical
Structure Type MOL
InChI Key SATHPAPIUKAYPU-SZKUKKIJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.75
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O7
MW 452.50
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.38

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.1 6.1 796.0 1
SK-BR-3
CHEMBL613834
 IC50 5.91 5.91 1240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 796.0 nM 6.1 Antiproliferative activity against human MCF7 cells after 72 hrs by MTS-PMS assa... 19019687
SK-BR-3 IC50 = 1240.0 nM 5.91 Antiproliferative activity against human SKBR3 cells after 72 hrs by MTS-PMS ass... 19019687

Literature References

PubMed DOI Target Context # Activities
19019687 10.1016/j.bmc.2008.10.057 MCF7 1
19019687 10.1016/j.bmc.2008.10.057 SK-BR-3 1

Data from ChEMBL 36 via Core Engine