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Compound Detail

CHEMBL205062

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CCCC[C@@H](/C=N/NC(=O)N(C)CCc1ccccc1)NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205062
Phase Preclinical
Structure Type MOL
InChI Key VJRODIYYWAVPJD-RMDTYCCRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.94
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.49
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 C21H34N4O3
MW 390.53
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 45.0 nM 7.35 Inhibition of recombinant human cathepsin K in a fluorescence assay 16290936

Literature References

PubMed DOI Target Context # Activities
16290936 10.1016/j.bmcl.2005.10.108 Cathepsin K 1

Data from ChEMBL 36 via Core Engine