Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL361816

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC[C@H](NC(=O)O[C@@H](C)CC1CCCCC1)C(=O)c1nc(C(=O)OCC)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361816
Phase Preclinical
Structure Type MOL
InChI Key PGKANCPVERTKBG-RDJZCZTQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
5.15
ALogP
7
HBA
1
HBD
94.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N2O5S
MW 438.59
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 6.64 6.64 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 230.0 nM 6.64 Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence... 15993587
Cathepsin K IC50 = 230.0 nM 6.64 Inhibition of human recombinant cathepsin K 18053726

Literature References

PubMed DOI Target Context # Activities
15993587 10.1016/j.bmcl.2005.05.091 Unchecked 3
15993587 10.1016/j.bmcl.2005.05.091 Cathepsin K 1
15993587 10.1016/j.bmcl.2005.05.091 Cathepsin (L and K) 1
18053726 10.1016/j.bmc.2007.11.015 Cathepsin K 1

Data from ChEMBL 36 via Core Engine