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Compound Detail

CHEMBL280878

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

Basic Information

ChEMBL ID CHEMBL280878
Phase Preclinical
Structure Type MOL
InChI Key ICZYJVWRVTWGKY-UEWDXFNNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
0.64
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21FN2O8
MW 412.37
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.15

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 14000.0 nM 4.85 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