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Compound Detail

CHEMBL318817

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

Basic Information

ChEMBL ID CHEMBL318817
Phase Preclinical
Structure Type MOL
InChI Key GEXDBAZPJLTTIJ-ZETCQYMHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
0.43
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.70
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 C10H18N2O5
MW 246.26
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 370.0 nM 6.43 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