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Compound Detail

CHEMBL378384

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N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378384
Phase Preclinical
Structure Type MOL
InChI Key SRQGNVGPGIJUKJ-XHDPSFHLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

357.3
MW (Da)
4.53
ALogP
3
HBA
1
HBD
52.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18Cl2N2OS
MW 357.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 280.0 nM 6.55 Inhibitory activity against humanized rabbit Cathepsin K 16451072

Literature References

PubMed DOI Target Context # Activities
16451072 10.1021/jm051059p Cathepsin K 1

Data from ChEMBL 36 via Core Engine