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Compound Detail

CHEMBL157224

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CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157224
Phase Preclinical
Structure Type MOL
InChI Key KRSRTEWWJDPHRT-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.94
ALogP
6
HBA
2
HBD
102.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H36N4O4
MW 408.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.77 7.77 17.0 1
Cathepsin K
CHEMBL3034
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 17.0 nM 7.77 Concentration required to inhibit 50% of cysteine protease cathepsin K of human 14736240
Cathepsin K IC50 = 1000.0 nM 6.0 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