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Compound Detail

CHEMBL3651475

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N#Cc1ncc(F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3651475
Phase Preclinical
Structure Type MOL
InChI Key ITZARASZHXVWKQ-JTQLQIEISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.56
ALogP
6
HBA
0
HBD
87.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12F4N4O2S
MW 400.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.63

Activity Summary

IC50 1 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 9.19 9.19 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 0.65 nM 9.19 Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in... -

Data from ChEMBL 36 via Core Engine