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Compound Detail

CHEMBL1794025

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

Basic Information

ChEMBL ID CHEMBL1794025
Phase Preclinical
Structure Type MOL
InChI Key OHFCPEPMEKPKIL-LWSHRDBSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
1.91
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27FN2O6
MW 410.44
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 2600.0 nM 5.58 Inhibitory activity against human recombinant Caspase-3 enzyme 14980679

Literature References

PubMed DOI Target Context # Activities
14980679 10.1016/j.bmcl.2003.12.065 Caspase-3 1

Data from ChEMBL 36 via Core Engine