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Compound Detail

CHEMBL380416

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O=C1NC(=O)c2cccc(NC(=O)C3CC3)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380416
Phase Preclinical
Structure Type MOL
InChI Key CATDAGDOSJDTJL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
0.49
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2O4
MW 258.23
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.71 6.71 193.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 193.0 nM 6.71 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