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Compound Detail

CHEMBL4471423

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Cc1ccccc1-c1cc(S(=O)(=O)c2ccc(CN)s2)ccc1S(C)(=O)=O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471423
Phase Preclinical
Structure Type MOL
InChI Key QWMSDBUUTFGFQE-UHFFFAOYSA-N
Parent Compound CHEMBL4594698
Active Moiety CHEMBL4594698
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
3.42
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClNO4S3
MW 458.03
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -

Data from ChEMBL 36 via Core Engine