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Compound Detail

CHEMBL4464578

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CS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464578
Phase Preclinical
Structure Type MOL
InChI Key CMERDWBVNJGHQN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.25
ALogP
6
HBA
1
HBD
94.3
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 C18H16FNO4S3
MW 425.53
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.52

Activity Summary

IC50 8 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.72 5.72 1900.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 5.72 5.72 1900.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.18 4.18 66000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Protein-lysine 6-oxidase IC50 = 1900.0 nM 5.72 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 1900.0 nM 5.72 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 1900.0 nM 5.72 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Amine oxidase [flavin-containing] A IC50 = 66000.0 nM 4.18 Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by lu... -
Amine oxidase [flavin-containing] A IC50 = 66000.0 nM 4.18 Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Amine oxidase [flavin-containing] A IC50 = 66000.0 nM 4.18 Monoamine Oxidase A (MAO-A) Selectivity Assay: The following reagents were prepa... -
Amine oxidase [flavin-containing] A IC50 = 66000.0 nM 4.18 Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-B Enzyme: Sigma, Cat No. M744... -

Data from ChEMBL 36 via Core Engine