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Compound Detail

CHEMBL346739

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CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346739
Phase Preclinical
Structure Type MOL
InChI Key KKQUPLHXYMAZOT-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
4.01
ALogP
6
HBA
2
HBD
102.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H38N4O4
MW 422.57
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.41 7.41 39.0 1
Cathepsin K
CHEMBL3034
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 39.0 nM 7.41 Concentration required to inhibit 50% of cysteine protease cathepsin K of human 14736240
Cathepsin K IC50 = 2700.0 nM 5.57 Inhibition of cysteine protease cathepsin K of rat 14736240

Literature References

PubMed DOI Target Context # Activities
14736240 10.1021/jm030373l Unchecked 4
14736240 10.1021/jm030373l Cathepsin K 2
14736240 10.1021/jm030373l Cathepsin (H and K) 1

Data from ChEMBL 36 via Core Engine