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Compound Detail

CHEMBL282508

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O=C(O)CC(NC(=O)[C@H](Cc1cccs1)NC(=O)OCc1ccccc1)C(=O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282508
Phase Preclinical
Structure Type MOL
InChI Key SHUHOTDRDJCOAN-LYKKTTPLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.08
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.50
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 C20H21FN2O6S
MW 436.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 150.0 nM 6.82 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