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Compound Detail

CHEMBL438798

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CCCC[C@@H](/C=N/NC(=O)C(F)(F)F)NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438798
Phase Preclinical
Structure Type MOL
InChI Key GIRLGOAOXNSBKP-PCYPHTAMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
2.73
ALogP
4
HBA
2
HBD
79.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H22F3N3O3
MW 325.33
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 24.0 nM 7.62 Inhibition of recombinant human cathepsin K in a fluorescence assay 16290936

Literature References

PubMed DOI Target Context # Activities
16290936 10.1016/j.bmcl.2005.10.108 Cathepsin K 1

Data from ChEMBL 36 via Core Engine