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Compound Detail

CHEMBL203709

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COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203709
Phase Preclinical
Structure Type MOL
InChI Key CXBBLGYLOAZXJT-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
1.51
ALogP
6
HBA
3
HBD
130.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O6
MW 395.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.92

Activity Summary

IC50 5 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.95 6.95 113.0 1
Caspase-6
CHEMBL3308
 IC50 6.86 6.86 137.0 1
Caspase-7
CHEMBL3468
 IC50 6.66 6.66 218.0 1
Caspase-2
CHEMBL4884
 IC50 6.27 6.27 537.0 1
Caspase-8
CHEMBL3776
 IC50 6.08 6.08 835.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 113.0 nM 6.95 Inhibition of caspase3 16509578
Caspase-6 IC50 = 137.0 nM 6.86 Inhibition of caspase6 16509578
Caspase-7 IC50 = 218.0 nM 6.66 Inhibition of caspase7 16509578
Caspase-2 IC50 = 537.0 nM 6.27 Inhibition of caspase2 16509578
Caspase-8 IC50 = 835.0 nM 6.08 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
16509578 10.1021/jm050896o Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine