Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL22412

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22412
Phase Preclinical
Structure Type MOL
InChI Key XCJCQLNGZRXIQF-NUHJPDEHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
0.80
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.60
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 C16H19FN2O6
MW 354.33
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 600.0 nM 6.22 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