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Compound Detail

CHEMBL4795902

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COc1cc2c3cc(C=O)c4c(c3n(Cc3cccc(Cl)c3)c2cc1OC)C=CC(C)(C)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795902
Phase Preclinical
Structure Type MOL
InChI Key CRVKJTUDSPZWKW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
6.51
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24ClNO4
MW 461.95
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.55

Activity Summary

IC50 2 meas. best 4.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.15 4.15 70500.0 1
MCF7
CHEMBL387
 IC50 4.14 4.14 72400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 70500.0 nM 4.15 Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... 30772606
MCF7 IC50 = 72400.0 nM 4.14 Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... 30772606

Literature References

PubMed DOI Target Context # Activities
30772606 10.1016/j.ejmech.2019.02.003 MCF7 1
30772606 10.1016/j.ejmech.2019.02.003 MDA-MB-231 1
30772606 10.1016/j.ejmech.2019.02.003 DU-145 1
30772606 10.1016/j.ejmech.2019.02.003 PC-3 1
30772606 10.1016/j.ejmech.2019.02.003 HepG2 1
30772606 10.1016/j.ejmech.2019.02.003 DLD-1 1
30772606 10.1016/j.ejmech.2019.02.003 A549 1
30772606 10.1016/j.ejmech.2019.02.003 HEK293 1

Data from ChEMBL 36 via Core Engine