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Compound Detail

CHEMBL4549214

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CCc1cc(-c2c(C)noc2C)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549214
Phase Preclinical
Structure Type MOL
InChI Key YCPKTNZSFIZQEU-UHFFFAOYSA-N
Parent Compound CHEMBL4596704
Active Moiety CHEMBL4596704
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
3.27
ALogP
7
HBA
1
HBD
99.1
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 C17H20ClN3O3S2
MW 413.95
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.82 6.685 150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 150.0 nM 6.82 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... -
Lysyl oxidase homolog 2 IC50 = 280.0 nM 6.55 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by ... -

Data from ChEMBL 36 via Core Engine