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Compound Detail

CHEMBL439872

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CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439872
Phase Preclinical
Structure Type MOL
InChI Key NKBDSMREMMRFSI-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
1.38
ALogP
6
HBA
2
HBD
118.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O6
MW 366.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.36

Activity Summary

IC50 5 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.4 7.4 40.0 1
Caspase-7
CHEMBL3468
 IC50 7.2 7.2 63.0 1
Caspase-6
CHEMBL3308
 IC50 6.67 6.67 216.0 1
Caspase-2
CHEMBL4884
 IC50 6.63 6.63 233.0 1
Caspase-8
CHEMBL3776
 IC50 6.37 6.37 425.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 40.0 nM 7.4 Inhibition of caspase3 16509578
Caspase-7 IC50 = 63.0 nM 7.2 Inhibition of caspase7 16509578
Caspase-6 IC50 = 216.0 nM 6.67 Inhibition of caspase6 16509578
Caspase-2 IC50 = 233.0 nM 6.63 Inhibition of caspase2 16509578
Caspase-8 IC50 = 425.0 nM 6.37 Inhibition of caspase8 16509578

Literature References

PubMed DOI Target Context # Activities
16509578 10.1021/jm050896o Caspase-3 2
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