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Compound Detail

CHEMBL2096777

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CC(C)(C)OC(=O)N[C@H]1CCN(C#N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2096777
Phase Preclinical
Structure Type MOL
InChI Key ZCHSTXWULJTWMD-QMMMGPOBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

211.3
MW (Da)
1.07
ALogP
4
HBA
1
HBD
65.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H17N3O2
MW 211.26
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.09 7.09 81.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 81.0 nM 7.09 Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC 15780613

Literature References

PubMed DOI Target Context # Activities
15780613 10.1016/j.bmcl.2005.02.033 Cathepsin K 1

Data from ChEMBL 36 via Core Engine