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Compound Detail

CHEMBL4551019

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Cl.Cl.Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551019
Phase Preclinical
Structure Type MOL
InChI Key ZHTKACTUEFZERS-UHFFFAOYSA-N
Parent Compound CHEMBL4597756
Active Moiety CHEMBL4597756
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
1.11
ALogP
8
HBA
2
HBD
109.6
PSA (Ų)
0.66
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 C18H28Cl3N3O4S3
MW 553.00
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.68

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