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Compound Detail

CHEMBL182539

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CCCC[C@H](NC(=O)O[C@@H](C)CC1CCCCC1)C(=O)c1nc(C(F)(F)F)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182539
Phase Preclinical
Structure Type MOL
InChI Key FCDSGELRZHLVEL-ZFWWWQNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
5.99
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29F3N2O3S
MW 434.52
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 13000.0 nM 4.89 Inhibition of 10 uM Cbz-Phe-Arg-AMC binding to human cathepsin K by fluorescence... 15993587

Literature References

PubMed DOI Target Context # Activities
15993587 10.1016/j.bmcl.2005.05.091 Cathepsin K 1

Data from ChEMBL 36 via Core Engine