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Compound Detail

CHEMBL4520094

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CN(C)C(=O)c1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2csc(CN)n2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520094
Phase Preclinical
Structure Type MOL
InChI Key VNHSONIQEGHKAT-UHFFFAOYSA-N
Parent Compound CHEMBL4597665
Active Moiety CHEMBL4597665
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
1.54
ALogP
8
HBA
1
HBD
111.2
PSA (Ų)
0.69
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 C17H20ClN5O3S2
MW 441.97
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.12

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 1200.0 nM 5.92 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by ... -

Data from ChEMBL 36 via Core Engine