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Compound Detail

CHEMBL1085282

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CC(C)COC[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085282
Phase Preclinical
Structure Type MOL
InChI Key SGAKODIXAHVUKL-LFELFHSZSA-M
Parent Compound CHEMBL1208571
Active Moiety CHEMBL1208571
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
1.04
ALogP
4
HBA
2
HBD
88.2
PSA (Ų)
0.62
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 C14H24NNaO5
MW 309.34
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.32

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.46 7.46 34.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 34.5 nM 7.46 Inhibition of cathepsin K 20218623

Literature References

PubMed DOI Target Context # Activities
20218623 10.1021/jm9018756 Unchecked 3
20218623 10.1021/jm9018756 Cathepsin K 1

Data from ChEMBL 36 via Core Engine