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Compound Detail

CHEMBL4474550

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COc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474550
Phase Preclinical
Structure Type MOL
InChI Key GHEAUOAOBDTILP-UHFFFAOYSA-N
Parent Compound CHEMBL4462499
Active Moiety CHEMBL4462499
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
3.11
ALogP
6
HBA
1
HBD
82.3
PSA (Ų)
0.76
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 C17H17ClN2O3S2
MW 396.92
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.14

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