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Compound Detail

CHEMBL4520208

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CN(C)CCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520208
Phase Preclinical
Structure Type MOL
InChI Key BHIFPECYGZPKPO-UHFFFAOYSA-N
Parent Compound CHEMBL4596599
Active Moiety CHEMBL4596599
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
1.37
ALogP
7
HBA
1
HBD
97.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22Cl2N2O4S3
MW 461.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 450.0 nM 6.35 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -

Data from ChEMBL 36 via Core Engine