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Compound Detail

CHEMBL310554

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O=C[C@H](CC(=O)O)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310554
Phase Preclinical
Structure Type MOL
InChI Key JNRAPROKLOUIRA-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
1.22
ALogP
5
HBA
3
HBD
133.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O6
MW 342.31
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.76 5.76 1735.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 1735.0 nM 5.76 Inhibitory concentration of compound against caspase-3 15115390

Literature References

PubMed DOI Target Context # Activities
15115390 10.1021/jm0305523 Caspase-3 1

Data from ChEMBL 36 via Core Engine