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Compound Detail

CHEMBL117149

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CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117149
Phase Preclinical
Structure Type MOL
InChI Key PHKPNXPILFDYGY-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.8
MW (Da)
4.15
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24ClNO3
MW 325.84
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.34 8.34 4.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 4.6 nM 8.34 Inhibitory concentration against recombinant human cathepsin K determined in a f... 15177446

Literature References

PubMed DOI Target Context # Activities
15177446 10.1016/j.bmcl.2004.04.084 Cathepsin K 1

Data from ChEMBL 36 via Core Engine