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Compound Detail

CHEMBL4450766

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NCc1ccc(S(=O)(=O)c2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450766
Phase Preclinical
Structure Type MOL
InChI Key ORJXSVLLDNVYIZ-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.04
ALogP
4
HBA
1
HBD
60.2
PSA (Ų)
0.91
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 C11H11NO2S2
MW 253.35
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.69

Activity Summary

IC50 13 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.77 5.65 1700.0 3
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 5.66 5.66 2200.0 3
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.52 5.52 3000.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 5.52 5.52 3000.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 5.52 5.52 3000.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.28 4.28 53000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba... 31070916
Lysyl oxidase homolog 2 IC50 = 2200.0 nM 5.66 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins ... -
Lysyl oxidase homolog 2 IC50 = 2200.0 nM 5.66 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 2200.0 nM 5.66 LOXL2 Enzyme Activity Assay (20 minutes): The following reagents were prepared:R... -
Unchecked IC50 = 2200.0 nM 5.66 LOXL2 Enzyme Activity Assay (20 min): LOX enzyme was obtained from pig skin by t... -
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Protein-lysine 6-oxidase IC50 = 3000.0 nM 5.52 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 3000.0 nM 5.52 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 3000.0 nM 5.52 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Amine oxidase [flavin-containing] A IC50 = 53000.0 nM 4.28 Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by lu... -
Amine oxidase [flavin-containing] A IC50 = 53000.0 nM 4.28 Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Amine oxidase [flavin-containing] A IC50 = 53000.0 nM 4.28 Monoamine Oxidase A (MAO-A) Selectivity Assay: The following reagents were prepa... -
Amine oxidase [flavin-containing] A IC50 = 53000.0 nM 4.28 Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-B Enzyme: Sigma, Cat No. M744... -

Literature References

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

Data from ChEMBL 36 via Core Engine