Detailed information for compound 155780

Basic information

Technical information
  • TDR Targets ID: 155780
  • Name: 4-amino-N-[3-bromo-5-(methylamino)phenyl]benz enesulfonamide
  • MW: 356.238 | Formula: C13H14BrN3O2S
  • H donors: 3 H acceptors: 2 LogP: 2.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1cc(Br)cc(c1)NS(=O)(=O)c1ccc(cc1)N
  • InChi: 1S/C13H14BrN3O2S/c1-16-11-6-9(14)7-12(8-11)17-20(18,19)13-4-2-10(15)3-5-13/h2-8,16-17H,15H2,1H3
  • InChiKey: DUZZKSKYSWBUBE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-azanyl-N-[3-bromo-5-(methylamino)phenyl]benzenesulfonamide
  • 4-amino-N-(3-bromo-5-methylaminophenyl)benzenesulfonamide
  • 4-amino-N-(3-bromo-5-methylamino-phenyl)benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
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
Plasmodium vivax ornithine aminotransferase, putative 0.0047 0.0424 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0036 0.0316
Brugia malayi MH2 domain containing protein 0.0008 0.0036 0.0316
Echinococcus multilocularis ornithine aminotransferase 0.0047 0.0424 0.0389
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0328 0.3246 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0047 0.0424 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0036 0.0316
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1125 1
Plasmodium falciparum ornithine aminotransferase 0.0047 0.0424 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0328 0.3246 0.5
Brugia malayi MH2 domain containing protein 0.0008 0.0036 0.0316
Mycobacterium ulcerans hypothetical protein 0.0328 0.3246 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0047 0.0424 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0328 0.3246 1
Echinococcus granulosus Aminotransferase class III 0.0047 0.0424 0.0389
Mycobacterium tuberculosis Probable aminotransferase 0.0328 0.3246 1
Brugia malayi Smad1 0.0008 0.0036 0.0316
Echinococcus multilocularis ornithine aminotransferase 0.0047 0.0424 0.0389
Brugia malayi MH1 domain containing protein 0.0008 0.0036 0.0316
Brugia malayi MH2 domain containing protein 0.0117 0.1125 1
Loa Loa (eye worm) Smad1 0.0008 0.0036 0.0316
Echinococcus granulosus ornithine aminotransferase 0.0047 0.0424 0.0389
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0047 0.0424 0.5
Brugia malayi MH1 domain containing protein 0.0008 0.0036 0.0316
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0328 0.3246 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0047 0.0424 0.3767
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1125 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0793 0.7895 0.7888
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0047 0.0424 0.5
Echinococcus multilocularis Aminotransferase class III 0.0047 0.0424 0.0389
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 20 nM Binding affinity towards human 5-hydroxytryptamine 6 receptor ChEMBL. 12825922
Ki (binding) = 20 nM Binding affinity towards human 5-hydroxytryptamine 6 receptor ChEMBL. 12825922

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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