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Compound Detail

CHEMBL4473978

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NCc1ccc(S(=O)(=O)c2ccccn2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473978
Phase Preclinical
Structure Type MOL
InChI Key DBKIRVFBRJWFKJ-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
1.43
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10N2O2S2
MW 254.34
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.79

Activity Summary

IC50 13 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.64 5.59 2300.0 2
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.54 5.54 2900.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 5.54 5.54 2900.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 5.54 5.54 2900.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.31 4.31 49000.0 4
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.0 4.0 100000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2300.0 nM 5.64 Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba... 31070916
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Protein-lysine 6-oxidase IC50 = 2900.0 nM 5.54 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 2900.0 nM 5.54 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 2900.0 nM 5.54 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Amine oxidase [flavin-containing] A IC50 = 49000.0 nM 4.31 Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by lu... -
Amine oxidase [flavin-containing] A IC50 = 49000.0 nM 4.31 Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Amine oxidase [flavin-containing] A IC50 = 49000.0 nM 4.31 Monoamine Oxidase A (MAO-A) Selectivity Assay: The following reagents were prepa... -
Amine oxidase [flavin-containing] A IC50 = 49000.0 nM 4.31 Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-B Enzyme: Sigma, Cat No. M744... -
Amine oxidase [flavin-containing] B IC50 = 100000.0 nM 4.0 Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insec... -
Amine oxidase [flavin-containing] B IC50 = 100000.0 nM 4.0 Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Amine oxidase [flavin-containing] B IC50 = 100000.0 nM 4.0 Monoamine oxidase B (MAO-B) Selectivity Assay : The following reagents were prep... -
Amine oxidase [flavin-containing] B IC50 = 100000.0 nM 4.0 Diamine oxidase (DAO) selectivity assay: Promega ROS-Glo H2O2 Assay Kit, 50 ml. ... -

Literature References

PubMed DOI Target Context # Activities
31070916 10.1021/acs.jmedchem.9b00335 Unchecked 1

Data from ChEMBL 36 via Core Engine