Detailed information for compound 1591578

Basic information

Technical information
  • TDR Targets ID: 1591578
  • Name: 2-bromo-1-[[2-[(2-bromopyridin-1-ium-1-yl)met hyl]phenyl]methyl]pyridin-1-ium
  • MW: 420.141 | Formula: C18H16Br2N2++
  • H donors: 0 H acceptors: 0 LogP: 5.28 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc[n+]1Cc1ccccc1C[n+]1ccccc1Br
  • InChi: 1S/C18H16Br2N2/c19-17-9-3-5-11-21(17)13-15-7-1-2-8-16(15)14-22-12-6-4-10-18(22)20/h1-12H,13-14H2/q+2
  • InChiKey: SDIDETQWVGEPGE-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-bromo-1-[[2-[(2-bromo-1-pyridin-1-iumyl)methyl]phenyl]methyl]pyridin-1-ium
  • 2-bromo-1-[2-[(2-bromopyridin-1-ium-1-yl)methyl]benzyl]pyridin-1-ium
  • AIDS159952
  • NSC76154
  • 2-Bromo-1-(2-((2-bromo-1lambda~5~-pyridin-1-yl)methyl)benzyl)-1lambda~5~-pyridine
  • AIDS-159952

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Loa Loa (eye worm) hypothetical protein 0.0529 1 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0529 1 0.5
Echinococcus granulosus cytosolic malate dehydrogenase 0.0506 0.9375 0.9352
Echinococcus granulosus malate dehydrogenase 0.0463 0.8166 0.8098
Toxoplasma gondii lactate dehydrogenase LDH1 0.0529 1 0.5
Leishmania major malate dehydrogenase, putative 0.0529 1 1
Leishmania major mitochondrial malate dehydrogenase 0.0463 0.8166 0.6372
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0463 0.8166 0.7271
Leishmania major cytosolic malate dehydrogenase 0.0506 0.9375 0.8763
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0463 0.8166 0.7271
Loa Loa (eye worm) malate dehydrogenase 0.0506 0.9375 0.6591
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0506 0.9375 1
Echinococcus granulosus lactate dehydrogenase protein 0.0529 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Plasmodium vivax lactate dehydrogenase 0.0529 1 1
Toxoplasma gondii malate dehydrogenase MDH 0.0529 1 0.5
Schistosoma mansoni L-lactate dehydrogenase 0.0529 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0506 0.9375 0.9352
Schistosoma mansoni malate dehydrogenase 0.0506 0.9375 0.8763
Echinococcus granulosus lactate dehydrogenase a 0.0529 1 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0529 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0506 0.9375 0.9352
Echinococcus multilocularis lactate dehydrogenase a 0.0529 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0328 0.443 0.4725
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0506 0.9375 0.6591
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0506 0.9375 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0529 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0463 0.8166 0.7271
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0506 0.9375 1
Schistosoma mansoni malate dehydrogenase 0.0529 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0506 0.9375 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0506 0.9375 0.9352
Trypanosoma cruzi malate dehydrogenase, putative 0.0463 0.8166 0.7271
Trypanosoma brucei glycosomal malate dehydrogenase 0.0463 0.8166 0.7271
Echinococcus multilocularis malate dehydrogenase 0.0463 0.8166 0.8098
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0506 0.9375 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0529 1 1
Echinococcus granulosus lactate dehydrogenase a 0.0529 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0529 1 1
Leishmania major malate dehydrogenase 0.0463 0.8166 0.6372
Giardia lamblia Malate dehydrogenase 0.0506 0.9375 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Schistosoma mansoni malate dehydrogenase 0.0506 0.9375 0.8763
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Leishmania major glycosomal malate dehydrogenase 0.0463 0.8166 0.6372
Plasmodium falciparum malate dehydrogenase 0.0529 1 1
Mycobacterium ulcerans malate dehydrogenase 0.0506 0.9375 0.5
Chlamydia trachomatis malate dehydrogenase 0.0506 0.9375 0.5
Echinococcus granulosus malate dehydrogenase 0.0463 0.8166 0.8098
Plasmodium vivax malate dehydrogenase, putative 0.0529 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0529 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0506 0.9375 0.5
Toxoplasma gondii lactate dehydrogenase LDH2 0.0529 1 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0529 1 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0463 0.8166 0.7271
Entamoeba histolytica malate dehydrogenase, putative 0.0529 1 1
Schistosoma mansoni malate dehydrogenase 0.0463 0.8166 0.6372
Echinococcus multilocularis malate dehydrogenase 0.0463 0.8166 0.8098
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0506 0.9375 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0506 0.9375 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0506 0.9375 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0506 0.9375 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0347 0.4945 0.5275

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

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

No literature references available for this target.

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