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Compound Detail

CHEMBL382569

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

Basic Information

ChEMBL ID CHEMBL382569
Phase Preclinical
Structure Type MOL
InChI Key ZHRVSZKDLXIFPF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
0.38
ALogP
5
HBA
3
HBD
121.4
PSA (Ų)
0.51
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 C16H17N3O5
MW 331.33
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 59.0 nM 7.23 Inhibition of caspase3 16509578

Literature References

PubMed DOI Target Context # Activities
16509578 10.1021/jm050896o Caspase-3 1

Data from ChEMBL 36 via Core Engine