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Compound Detail

CHEMBL393199

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O=C(O)CC(NC(=O)[C@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1)C(=O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393199
Phase Preclinical
Structure Type MOL
InChI Key PZDSHWRUHRGIEY-KSCSMHSMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
1.97
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25FN2O6
MW 408.43
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 1900.0 nM 5.72 Inhibition of human recombinant caspase 3 by fluorometric assay 17889532

Literature References

PubMed DOI Target Context # Activities
17889532 10.1016/j.bmcl.2007.09.030 Caspase-3 1

Data from ChEMBL 36 via Core Engine