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Compound Detail

CHEMBL202971

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

Basic Information

ChEMBL ID CHEMBL202971
Phase Preclinical
Structure Type MOL
InChI Key RZIOHTDLDUFVCW-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

290.2
MW (Da)
-0.06
ALogP
5
HBA
3
HBD
129.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2O6
MW 290.23
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.58

Activity Summary

IC50 5 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.17 7.17 68.0 1
Caspase-7
CHEMBL3468
 IC50 6.87 6.87 136.0 1
Caspase-6
CHEMBL3308
 IC50 6.7 6.7 201.0 1
Caspase-2
CHEMBL4884
 IC50 6.07 6.07 859.0 1
Caspase-8
CHEMBL3776
 IC50 5.95 5.95 1120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 68.0 nM 7.17 Inhibition of caspase3 16509578
Caspase-7 IC50 = 136.0 nM 6.87 Inhibition of caspase7 16509578
Caspase-6 IC50 = 201.0 nM 6.7 Inhibition of caspase6 16509578
Caspase-2 IC50 = 859.0 nM 6.07 Inhibition of caspase2 16509578
Caspase-8 IC50 = 1120.0 nM 5.95 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