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Compound Detail

CHEMBL382481

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O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382481
Phase Preclinical
Structure Type MOL
InChI Key XNELIBGPKZNEOG-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

280.7
MW (Da)
0.71
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.48
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 C12H9ClN2O4
MW 280.67
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.90

Activity Summary

IC50 5 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.08 7.08 83.0 1
Caspase-7
CHEMBL3468
 IC50 6.86 6.86 139.0 1
Caspase-6
CHEMBL3308
 IC50 6.55 6.55 283.0 1
Caspase-2
CHEMBL4884
 IC50 6.28 6.28 530.0 1
Caspase-8
CHEMBL3776
 IC50 6.24 6.24 575.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 83.0 nM 7.08 Inhibition of caspase3 16509578
Caspase-7 IC50 = 139.0 nM 6.86 Inhibition of caspase7 16509578
Caspase-6 IC50 = 283.0 nM 6.55 Inhibition of caspase6 16509578
Caspase-2 IC50 = 530.0 nM 6.28 Inhibition of caspase2 16509578
Caspase-8 IC50 = 575.0 nM 6.24 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