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Compound Detail

CHEMBL387626

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O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387626
Phase Preclinical
Structure Type MOL
InChI Key HEDHTKLUMVULAI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.7
MW (Da)
6.38
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H12Cl3NO4
MW 460.70
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.89 13000.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Antiproliferative activity against ID8 cells 17123821
MCF7 IC50 = 15000.0 nM 4.82 Antiproliferative activity against MCF7 cells 17123821

Literature References

PubMed DOI Target Context # Activities
17123821 10.1016/j.bmc.2006.10.063 NON-PROTEIN TARGET 1
17123821 10.1016/j.bmc.2006.10.063 MCF7 1
17123821 10.1016/j.bmc.2006.10.063 Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine