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Compound Detail

CHEMBL204666

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CC(C)C[C@@H]([13CH]=O)NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204666
Phase Preclinical
Structure Type MOL
InChI Key RQSBRFZHUKLKNO-WQVCYBKOSA-N
Parent Compound CHEMBL96823
Active Moiety CHEMBL96823
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

215.3
MW (Da)
2.12
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H21NO3
MW 216.29
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.24

Activity Summary

IC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 31.0 nM 7.51 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