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Compound Detail

CHEMBL4577839

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Cl.Cl.Cl.NCc1ncc(S(=O)(=O)c2cnc(-c3ccccc3)nc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577839
Phase Preclinical
Structure Type MOL
InChI Key DJQOEPYQBBPETJ-UHFFFAOYSA-N
Parent Compound CHEMBL4598393
Active Moiety CHEMBL4598393
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
1.89
ALogP
7
HBA
1
HBD
98.8
PSA (Ų)
0.78
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 C14H15Cl3N4O2S2
MW 441.79
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 110.0 nM 6.96 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... -

Data from ChEMBL 36 via Core Engine