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Compound Detail

CHEMBL92971

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CC(C)(C)OC(=O)N[C@H](C=O)CCCCNC(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92971
Phase Preclinical
Structure Type MOL
InChI Key YOFVFCMUTNTFLX-VIFPVBQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
1.93
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
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 -0.27

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 41.0 nM 7.39 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