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Compound Detail

CHEMBL399842

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

Basic Information

ChEMBL ID CHEMBL399842
Phase Preclinical
Structure Type MOL
InChI Key SSEVORDVTHEORU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
4.24
ALogP
6
HBA
1
HBD
100.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3N5O2S
MW 465.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.96 8.96 1.1 1
Cathepsin S
CHEMBL2954
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 1.1 nM 8.96 Inhibition of cathepsin K by fluorescence assay 17911019
Cathepsin S IC50 = 440.0 nM 6.36 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