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Compound Detail

CHEMBL4451579

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

Basic Information

ChEMBL ID CHEMBL4451579
Phase Preclinical
Structure Type MOL
InChI Key VJXOWQJPOZJQHI-UHFFFAOYSA-N
Parent Compound CHEMBL4596227
Active Moiety CHEMBL4596227
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.70
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.86
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 C13H16Cl2N2O4S2
MW 399.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 1900.0 nM 5.72 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by ... -

Data from ChEMBL 36 via Core Engine