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Compound Detail

CHEMBL203764

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COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203764
Phase Preclinical
Structure Type MOL
InChI Key VXBMCARIOUOJCM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
1.40
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O5
MW 324.29
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.36 6.36 437.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 437.0 nM 6.36 Inhibition of caspase3 16509578

Literature References

PubMed DOI Target Context # Activities
16509578 10.1021/jm050896o Caspase-3 1

Data from ChEMBL 36 via Core Engine