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Compound Detail

CHEMBL3651525

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N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CO)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3651525
Phase Preclinical
Structure Type MOL
InChI Key NZZCZIGYDUQCSB-NEPJUHHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
1.78
ALogP
7
HBA
1
HBD
107.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F3N4O3S
MW 412.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 8.49 8.49 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 3.2 nM 8.49 Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in... -

Data from ChEMBL 36 via Core Engine