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Compound Detail

CHEMBL3085035

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CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCC(C)CC2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085035
Phase Preclinical
Structure Type MOL
InChI Key GEOZVEILQGZHSF-NGQJTDNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
5.07
ALogP
6
HBA
1
HBD
83.6
PSA (Ų)
0.65
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N5OS
MW 413.59
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 Ki 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S Ki = 15.0 nM 7.82 Inhibition of cathepsin S 17034136

Literature References

PubMed DOI Target Context # Activities
17034136 10.1021/jm060701s Cathepsin B 2
17034136 10.1021/jm060701s Cathepsin K 2
17034136 10.1021/jm060701s Procathepsin L 2
17034136 10.1021/jm060701s Unchecked 2
17034136 10.1021/jm060701s Cathepsin S 1
17034136 10.1021/jm060701s Cathepsin (S and K) 1

Data from ChEMBL 36 via Core Engine