Detailed information for compound 181358

Basic information

Technical information
  • TDR Targets ID: 181358
  • Name: N-[4-[3-[methyl(quinolin-2-ylmethyl)amino]pro poxy]phenyl]methanesulfonamide
  • MW: 399.507 | Formula: C21H25N3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccc2c(n1)cccc2)CCCOc1ccc(cc1)NS(=O)(=O)C
  • InChi: 1S/C21H25N3O3S/c1-24(16-19-9-8-17-6-3-4-7-21(17)22-19)14-5-15-27-20-12-10-18(11-13-20)23-28(2,25)26/h3-4,6-13,23H,5,14-16H2,1-2H3
  • InChiKey: YPPZGWDVFZFBCS-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[4-[3-[methyl(2-quinolylmethyl)amino]propoxy]phenyl]methanesulfonamide
  • N-[4-[3-(methyl-(quinolin-2-ylmethyl)amino)propoxy]phenyl]methanesulfonamide
  • N-[4-[3-(methyl-(2-quinolylmethyl)amino)propoxy]phenyl]methanesulfonamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1086 0.5901 1
Echinococcus granulosus Aminotransferase class III 0.0154 0.0671 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0154 0.0671 0.5
Echinococcus multilocularis Aminotransferase class III 0.0154 0.0671 1
Onchocerca volvulus 0.1816 1 1
Loa Loa (eye worm) pax transcription factor protein 2 0.1816 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0154 0.0671 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0154 0.0671 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1086 0.5901 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.1086 0.5901 1
Echinococcus multilocularis ornithine aminotransferase 0.0154 0.0671 1
Plasmodium falciparum ornithine aminotransferase 0.0154 0.0671 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.1086 0.5901 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0154 0.0671 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0154 0.0671 0.0671
Plasmodium vivax ornithine aminotransferase, putative 0.0154 0.0671 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1086 0.5901 0.5
Echinococcus granulosus ornithine aminotransferase 0.0154 0.0671 1
Mycobacterium ulcerans hypothetical protein 0.1086 0.5901 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0154 0.0671 0.5

Activities

Activity type Activity value Assay description Source Reference
ACT (functional) = -6 Atrial conduction time by the compound in open chest anesthetized dog, after iv administration at a dose of 5.0 mg/kg. ChEMBL. 1956040
AERP (functional) = 52 Atrial effective refractory period by the compound in open chest anesthetized dog, after iv administration at a dose of 5.0 mg/kg. ChEMBL. 1956040
APD (functional) = 22 -60mV Repolarization of the compound to reach -60mV, in canine Purkinje Fibers at a concentration of 3.0 uM at 300 ms (simulating tachycardia) ChEMBL. 1956040
APD (functional) = 45 -60mV repolarization of the compound to reach -60mV, in canine Purkinje Fibers at a concentration of 3.0 uM at 1000 ms (simulating normal heart rate) ChEMBL. 1956040
HR (functional) = -23 Heart beat by the compound in open chest anesthetized dog, after iv administration at a dose of 5.0 mg/kg. ChEMBL. 1956040
MBP (functional) = -11 Mean arterial pressure by the compound in open chest anesthetized dog, after iv administration at a dose of 5.0 mg/kg. ChEMBL. 1956040
VCT (functional) = 1 Ventricular conduction time by the compound in open chest anesthetized dog, after iv administration at a dose of 5.0 mg/kg. ChEMBL. 1956040
VERP (functional) = 30 Ventricular effective refractory period by the compound in open chest anesthetized dog, after iv administration at a dose of 5.0 mg/kg. ChEMBL. 1956040
Vmax (functional) = 3 Maximum rate of rise of the upstroke of transmembrane potential, in canine Purkinje Fibers at a concentration of 3.0 uM at 300 ms (simulating tachycardia) ChEMBL. 1956040
Vmax (functional) = 5 Maximum rate of rise of the upstroke of transmembrane potential, in canine Purkinje Fibers at a concentration of 3.0 uM at 1000 ms (simulating normal heart rate) ChEMBL. 1956040

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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