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Compound Detail

CHEMBL4439376

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CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)n1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439376
Phase Preclinical
Structure Type MOL
InChI Key UZXDBFFOUKCIJH-UHFFFAOYSA-N
Parent Compound CHEMBL4596226
Active Moiety CHEMBL4596226
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
0.84
ALogP
7
HBA
1
HBD
107.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13ClN2O4S3
MW 368.89
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -

Data from ChEMBL 36 via Core Engine