Detailed information for compound 1417199

Basic information

Technical information
  • TDR Targets ID: 1417199
  • Name: 2-(4-bromophenyl)-3,5,6-trimethyl-4-oxidopyra zin-1-ium 1-oxide
  • MW: 309.159 | Formula: C13H13BrN2O2
  • H donors: 0 H acceptors: 2 LogP: 1.35 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)c1c(C)[n+]([O-])c(c([n+]1[O-])C)C
  • InChi: 1S/C13H13BrN2O2/c1-8-9(2)16(18)13(10(3)15(8)17)11-4-6-12(14)7-5-11/h4-7H,1-3H3
  • InChiKey: NBGIWHRQDTYBDM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(4-bromophenyl)-3,5,6-trimethyl-4-oxido-pyrazin-1-ium 1-oxide
  • ZINC01883762
  • 2-(4-Bromo-phenyl)-3,5,6-trimethyl-pyrazine 1,4-dioxide
  • MLS000769471
  • SMR000434184
  • STOCK3S-88850
  • EU-0047080

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
Loa Loa (eye worm) hypothetical protein 0.0043 0.0479 0.0989
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0043 0.0479 0.0585
Loa Loa (eye worm) hypothetical protein 0.0146 0.2647 0.5466
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0043 0.0479 0.0585
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0479 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0479 0.0989
Loa Loa (eye worm) solute carrier family 6 member 4 0.0251 0.4843 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0043 0.0479 0.0585
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0251 0.4843 0.4843
Echinococcus granulosus biogenic amine 5HT receptor 0.0146 0.2647 0.3235
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0043 0.0479 0.0585
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0251 0.4843 0.5919
Schistosoma mansoni sodium/chloride dependent transporter 0.0251 0.4843 0.5919
Schistosoma mansoni amine GPCR 0.0191 0.36 0.44
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0043 0.0479 0.0479
Onchocerca volvulus 0.0251 0.4843 1
Toxoplasma gondii hypothetical protein 0.0043 0.0479 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0043 0.0479 0.0585
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0043 0.0479 0.0585
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0043 0.0479 0.0585
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0043 0.0479 0.0585
Echinococcus multilocularis serotonin transporter 0.0251 0.4843 0.5919
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0043 0.0479 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.041 0.8182 1
Echinococcus multilocularis serotonin receptor 0.0146 0.2647 0.3235
Plasmodium falciparum transporter, putative 0.0043 0.0479 0.5
Plasmodium falciparum amino acid transporter, putative 0.0043 0.0479 0.5
Schistosoma mansoni sodium-dependent amino acid transporter 0.0043 0.0479 0.0585
Loa Loa (eye worm) hypothetical protein 0.0146 0.2647 0.5466
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0043 0.0479 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0043 0.0479 0.0479
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0043 0.0479 0.0585
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0043 0.0479 0.0585
Echinococcus granulosus biogenic amine 5HT receptor 0.041 0.8182 1
Brugia malayi hypothetical protein 0.0043 0.0479 0.0479
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0043 0.0479 0.0989
Loa Loa (eye worm) hypothetical protein 0.0043 0.0479 0.0989
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0043 0.0479 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0043 0.0479 0.0479
Schistosoma mansoni biogenic amine (5HT) receptor 0.041 0.8182 1
Echinococcus granulosus serotonin transporter 0.0251 0.4843 0.5919
Toxoplasma gondii hypothetical protein 0.0043 0.0479 0.5
Echinococcus multilocularis serotonin receptor 0.0146 0.2647 0.3235
Echinococcus granulosus sodium and chloride dependent glycine 0.0043 0.0479 0.0585
Loa Loa (eye worm) hypothetical protein 0.0251 0.4843 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0043 0.0479 0.0585
Schistosoma mansoni biogenic amine (5HT) receptor 0.0146 0.2647 0.3235
Onchocerca volvulus 0.0043 0.0479 0.0989
Loa Loa (eye worm) norepinephrine transporter 0.0251 0.4843 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0043 0.0479 0.0585
Schistosoma mansoni sodium/chloride dependent transporter 0.0043 0.0479 0.0585
Loa Loa (eye worm) hypothetical protein 0.0043 0.0479 0.0989
Loa Loa (eye worm) hypothetical protein 0.0043 0.0479 0.0989
Schistosoma mansoni sodium/chloride dependent transporter 0.0043 0.0479 0.0585
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0043 0.0479 0.0479
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0043 0.0479 0.0585
Loa Loa (eye worm) hypothetical protein 0.0251 0.4843 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0043 0.0479 0.0585
Loa Loa (eye worm) hypothetical protein 0.0043 0.0479 0.0989
Onchocerca volvulus 0.0043 0.0479 0.0989
Loa Loa (eye worm) serotonin transporter b 0.0251 0.4843 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0043 0.0479 0.0989
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0043 0.0479 0.0585
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0043 0.0479 0.0585
Plasmodium vivax amine transporter, putative 0.0043 0.0479 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0043 0.0479 0.0585
Onchocerca volvulus 0.0043 0.0479 0.0989
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0043 0.0479 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0043 0.0479 0.0585
Loa Loa (eye worm) hypothetical protein 0.0251 0.4843 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0251 0.4843 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0479 0.0989

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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