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Compound Detail

CHEMBL117303

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CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1cccc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117303
Phase Preclinical
Structure Type MOL
InChI Key FMHKOBTYGILIJW-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.50
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27NO4
MW 321.42
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.25

Activity Summary

IC50 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 5.4 nM 8.27 Inhibitory concentration against recombinant human cathepsin K determined in a f... 15177446

Literature References

PubMed DOI Target Context # Activities
15177446 10.1016/j.bmcl.2004.04.084 Cathepsin K 1

Data from ChEMBL 36 via Core Engine