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Compound Detail

CHEMBL92972

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CN(CCC[C@@H](C=O)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92972
Phase Preclinical
Structure Type MOL
InChI Key YNWMYUYBZIPITM-VIFPVBQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
1.88
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.76
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 C13H21F3N2O4
MW 326.32
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 29.0 nM 7.54 Inhibitory activity against recombinant human cathepsin K 14684342

Literature References

PubMed DOI Target Context # Activities
14684342 10.1016/j.bmcl.2003.09.088 Cathepsin K 1

Data from ChEMBL 36 via Core Engine