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Compound Detail

CHEMBL463869

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CCOc1ccc(/C=C/c2n[nH]c(/C=C/c3ccc(OCC)c(OC)c3)c2/C=C/C(=O)OC)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463869
Phase Preclinical
Structure Type MOL
InChI Key NZLDAOZOYKKLPT-FBNXBLRNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
5.75
ALogP
7
HBA
1
HBD
91.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O6
MW 504.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.12

Activity Summary

IC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 5.22 5.22 5990.0 1
MCF7
CHEMBL387
 IC50 4.94 4.94 11400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 5990.0 nM 5.22 Antiproliferative activity against human SKBR3 cells after 72 hrs by MTS-PMS ass... 19019687
MCF7 IC50 = 11400.0 nM 4.94 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