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Compound Detail

CHEMBL479630

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CCOC(=O)CCc1c(/C=C/c2ccc(OC)c(OC)c2)n[nH]c1/C=C/c1ccc(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479630
Phase Preclinical
Structure Type MOL
InChI Key CZTBZJGRXZZPCF-INOXDZRUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
5.28
ALogP
7
HBA
1
HBD
91.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O6
MW 492.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.13

Activity Summary

IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.0 5.0 10100.0 1
SK-BR-3
CHEMBL613834
 IC50 4.93 4.93 11700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 10100.0 nM 5.0 Antiproliferative activity against human MCF7 cells after 72 hrs by MTS-PMS assa... 19019687
SK-BR-3 IC50 = 11700.0 nM 4.93 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