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Compound Detail

CHEMBL4597412

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CS(=O)(=O)c1ccc(S(=O)(=O)c2cnc(CN)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4597412
Phase Preclinical
Structure Type MOL
InChI Key MRLYBPQXYAIYJO-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
0.84
ALogP
7
HBA
1
HBD
107.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12N2O4S3
MW 332.43
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 5.89 5.855 1300.0 4
Unchecked
CHEMBL612545
 IC50 5.89 5.855 1300.0 2
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.32 5.32 4800.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 5.32 5.32 4800.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 1300.0 nM 5.89 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 1300.0 nM 5.89 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Unchecked IC50 = 1300.0 nM 5.89 Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Lysyl oxidase homolog 2 IC50 = 1500.0 nM 5.82 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 1500.0 nM 5.82 LOXL2 Enzyme Activity Assay (20 minutes): The following reagents were prepared:R... -
Unchecked IC50 = 1500.0 nM 5.82 LOXL2 Enzyme Activity Assay (20 min): LOX enzyme was obtained from pig skin by t... -
Protein-lysine 6-oxidase IC50 = 4800.0 nM 5.32 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 4800.0 nM 5.32 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 4800.0 nM 5.32 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -

Data from ChEMBL 36 via Core Engine