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Compound Detail

CHEMBL4517798

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CCNC(=O)c1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517798
Phase Preclinical
Structure Type MOL
InChI Key QTRFAALJTXOTSF-UHFFFAOYSA-N
Parent Compound CHEMBL4594821
Active Moiety CHEMBL4594821
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
1.58
ALogP
8
HBA
2
HBD
120.0
PSA (Ų)
0.64
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 C17H22Cl3N5O3S2
MW 514.89
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.13

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.82 6.82 150.0 1

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 1 hr by ... -

Data from ChEMBL 36 via Core Engine