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Compound Detail

CHEMBL4570730

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COc1cc(-c2cnn(C3CC3)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570730
Phase Preclinical
Structure Type MOL
InChI Key NPLGGZPGDOQNFS-UHFFFAOYSA-N
Parent Compound CHEMBL4597644
Active Moiety CHEMBL4597644
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.64
ALogP
8
HBA
1
HBD
100.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21Cl3N4O3S2
MW 499.87
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.13 7.13 74.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 74.0 nM 7.13 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by ... -

Data from ChEMBL 36 via Core Engine