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Compound Detail

CHEMBL4551841

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CNc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551841
Phase Preclinical
Structure Type MOL
InChI Key VJZSYVXQCOTMOT-UHFFFAOYSA-N
Parent Compound CHEMBL4450748
Active Moiety CHEMBL4450748
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
3.14
ALogP
6
HBA
2
HBD
85.1
PSA (Ų)
0.73
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 C17H20Cl3N3O2S2
MW 468.86
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 58.0 nM 7.24 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... -

Data from ChEMBL 36 via Core Engine