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Compound Detail

CHEMBL4441053

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COc1cc(S(=O)(=O)c2cnc(CN)s2)cc(OC)c1OC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441053
Phase Preclinical
Structure Type MOL
InChI Key YTUBEDJRFUHBMS-UHFFFAOYSA-N
Parent Compound CHEMBL4597758
Active Moiety CHEMBL4597758
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
1.46
ALogP
8
HBA
1
HBD
100.7
PSA (Ų)
0.85
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 C13H17ClN2O5S2
MW 380.88
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 640.0 nM 6.19 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... -

Data from ChEMBL 36 via Core Engine