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Compound Detail

CHEMBL204245

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O=C1NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204245
Phase Preclinical
Structure Type MOL
InChI Key NGYGGBLAVBSGBJ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
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 -1.12

Activity Summary

IC50 5 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.86 5.86 1380.0 1
Caspase-7
CHEMBL3468
 IC50 5.57 5.57 2710.0 1
Caspase-6
CHEMBL3308
 IC50 5.54 5.54 2850.0 1
Caspase-2
CHEMBL4884
 IC50 5.25 5.25 5670.0 1
Caspase-8
CHEMBL3776
 IC50 4.61 4.61 24700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 1380.0 nM 5.86 Inhibition of caspase3 16509578
Caspase-7 IC50 = 2710.0 nM 5.57 Inhibition of caspase7 16509578
Caspase-6 IC50 = 2850.0 nM 5.54 Inhibition of caspase6 16509578
Caspase-2 IC50 = 5670.0 nM 5.25 Inhibition of caspase2 16509578
Caspase-8 IC50 = 24700.0 nM 4.61 Inhibition of caspase8 16509578

Literature References

PubMed DOI Target Context # Activities
16509578 10.1021/jm050896o Caspase-3 1
16509578 10.1021/jm050896o Calpain 1 1
16509578 10.1021/jm050896o Proteasome 1
16509578 10.1021/jm050896o Papain 1
16509578 10.1021/jm050896o Trypsin 1
16509578 10.1021/jm050896o Prothrombin 1
16509578 10.1021/jm050896o Caspase-2 1
16509578 10.1021/jm050896o Caspase-6 1
16509578 10.1021/jm050896o Caspase-7 1
16509578 10.1021/jm050896o Caspase-8 1

Data from ChEMBL 36 via Core Engine