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Compound Detail

CHEMBL4471888

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CS(=O)(=O)c1cc(-c2cn[nH]c2)cc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471888
Phase Preclinical
Structure Type MOL
InChI Key WLRBQIQZCMCVSY-UHFFFAOYSA-N
Parent Compound CHEMBL4597053
Active Moiety CHEMBL4597053
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
1.83
ALogP
7
HBA
2
HBD
123.0
PSA (Ų)
0.68
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 C15H17Cl2N3O4S3
MW 470.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 180.0 nM 6.75 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by ... -

Data from ChEMBL 36 via Core Engine