Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL465467

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(/C=C/c2noc(/C=C/c3ccc(OC)c(OC)c3)c2C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465467
Phase Preclinical
Structure Type MOL
InChI Key NOYUOIKTKKMWPA-JMQWPVDRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
5.36
ALogP
6
HBA
0
HBD
63.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25NO5
MW 407.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.18

Activity Summary

IC50 2 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 4.37 4.37 42500.0 1
MCF7
CHEMBL387
 IC50 4.25 4.25 55700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 42500.0 nM 4.37 Antiproliferative activity against human SKBR3 cells after 72 hrs by MTS-PMS ass... 19019687
MCF7 IC50 = 55700.0 nM 4.25 Antiproliferative activity against human MCF7 cells after 72 hrs by MTS-PMS assa... 19019687

Literature References

PubMed DOI Target Context # Activities
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