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Compound Detail

CHEMBL183446

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COC(=O)[C@@H]1CN(C#N)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183446
Phase Preclinical
Structure Type MOL
InChI Key YWGBWAQBDQVAMG-JKSUJKDBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.69
ALogP
6
HBA
0
HBD
71.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N2O4
MW 344.41
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.29

Activity Summary

IC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 430.0 nM 6.37 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