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Compound Detail

CHEMBL251186

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CC(C)(C)Cn1c(Cc2ccc(NS(C)(=O)=O)cc2)cc2cnc(C#N)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251186
Phase Preclinical
Structure Type MOL
InChI Key WFNRSIKLRUTKMJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.31
ALogP
6
HBA
1
HBD
100.7
PSA (Ų)
0.71
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 C20H23N5O2S
MW 397.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 160.0 nM 6.8 Inhibition of cathepsin S by fluorescence assay 17911019

Literature References

PubMed DOI Target Context # Activities
17911019 10.1016/j.bmcl.2007.09.047 Cathepsin K 1
17911019 10.1016/j.bmcl.2007.09.047 Unchecked 1
17911019 10.1016/j.bmcl.2007.09.047 Cathepsin S 1

Data from ChEMBL 36 via Core Engine