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Compound Detail

CHEMBL94782

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

Basic Information

ChEMBL ID CHEMBL94782
Phase Preclinical
Structure Type MOL
InChI Key VNUGLZHZXINMND-MRVPVSSYSA-N
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)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H21NO3
MW 215.29
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 52000.0 nM 4.28 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