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Compound Detail

CHEMBL377940

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O=C1NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377940
Phase Preclinical
Structure Type MOL
InChI Key WOSQNCVIAMJLHU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
1.30
ALogP
6
HBA
2
HBD
135.5
PSA (Ų)
0.37
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 C16H9N3O6
MW 339.26
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 54.0 nM 7.27 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