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Compound Detail

CHEMBL4469765

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NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469765
Phase Preclinical
Structure Type MOL
InChI Key VAXRNWISRHDJAY-KRWDZBQOSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
3.41
ALogP
7
HBA
1
HBD
106.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23FN2O5S3
MW 510.63
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.66

Activity Summary

IC50 8 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.92 5.92 1200.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 5.92 5.92 1200.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.08 4.08 83000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Protein-lysine 6-oxidase IC50 = 1200.0 nM 5.92 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 1200.0 nM 5.92 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 1200.0 nM 5.92 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Amine oxidase [flavin-containing] A IC50 = 83000.0 nM 4.08 Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by lu... -
Amine oxidase [flavin-containing] A IC50 = 83000.0 nM 4.08 Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Amine oxidase [flavin-containing] A IC50 = 83000.0 nM 4.08 Monoamine Oxidase A (MAO-A) Selectivity Assay: The following reagents were prepa... -
Amine oxidase [flavin-containing] A IC50 = 83000.0 nM 4.08 Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-B Enzyme: Sigma, Cat No. M744... -

Data from ChEMBL 36 via Core Engine