Detailed information for compound 222539

Basic information

Technical information
  • TDR Targets ID: 222539
  • Name: 4-(1-azabicyclo[2.2.2]octan-8-yl)-6-imidazol- 1-yl-7-nitro-1H-quinoxaline-2,3-dione
  • MW: 382.373 | Formula: C18H18N6O4
  • H donors: 1 H acceptors: 5 LogP: 0.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc2[nH]c(=O)c(=O)n(c2cc1n1cncc1)C1CN2CCC1CC2
  • InChi: 1S/C18H18N6O4/c25-17-18(26)23(16-9-21-4-1-11(16)2-5-21)13-8-14(22-6-3-19-10-22)15(24(27)28)7-12(13)20-17/h3,6-8,10-11,16H,1-2,4-5,9H2,(H,20,25)
  • InChiKey: CBVKGNRTADEAED-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-imidazol-1-yl-7-nitro-4-quinuclidin-3-yl-1H-quinoxaline-2,3-dione
  • 6-(1-imidazolyl)-7-nitro-4-(3-quinuclidinyl)-1H-quinoxaline-2,3-dione
  • 6-imidazol-1-yl-7-nitro-4-quinuclidin-3-yl-1H-quinoxaline-2,3-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate receptor ionotropic, AMPA Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 948 aa 30.6 %
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 959 aa 30.9 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic, AMPA   907 aa 799 aa 37.7 %
Echinococcus granulosus glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 875 aa 30.4 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 888 aa 34.0 %
Drosophila melanogaster NMDA receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 789 aa 22.1 %
Echinococcus multilocularis glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 868 aa 30.4 %
Schistosoma mansoni glutamate receptor kainate Glutamate receptor ionotropic, AMPA   907 aa 753 aa 33.2 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 33.6 %
Drosophila melanogaster Glutamate receptor IA Glutamate receptor ionotropic, AMPA   907 aa 900 aa 40.6 %
Onchocerca volvulus Glutamate receptor ionotropic, AMPA   907 aa 796 aa 40.5 %
Drosophila melanogaster Glutamate receptor IIB Glutamate receptor ionotropic, AMPA   907 aa 863 aa 27.8 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 886 aa 34.2 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 34.1 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0029 0.1798 0.5
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0029 0.1798 0.5
Onchocerca volvulus 0.0026 0 0.5
Schistosoma mansoni glutamate receptor kainate 0.003 0.2939 0.4114
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.003 0.2939 0.2939
Echinococcus multilocularis glutamate receptor 2 0.003 0.2939 0.2939
Brugia malayi Glutamate receptor 2 precursor 0.003 0.2939 1
Schistosoma mansoni ATP-binding cassette transporter 0.003 0.2939 0.4114
Onchocerca volvulus 0.0026 0 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.003 0.2939 0.2939
Brugia malayi Glutamate receptor 1 precursor 0.003 0.2939 1
Onchocerca volvulus 0.0026 0 0.5
Loa Loa (eye worm) glutamate receptor 2 0.003 0.2939 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0036 0.7143 0.7143
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0036 0.7143 0.7143
Schistosoma mansoni glutamate receptor kainate 0.003 0.2939 0.4114
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0036 0.7143 0.7143
Onchocerca volvulus Neuropeptide F receptor homolog 0.0026 0 0.5
Loa Loa (eye worm) glutamate receptor 1 0.003 0.2939 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0036 0.7143 0.7143
Onchocerca volvulus 0.0026 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0036 0.7143 0.7143
Onchocerca volvulus 0.0026 0 0.5
Schistosoma mansoni glutamate receptor NMDA 0.003 0.2939 0.4114
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0036 0.7143 0.7143
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0036 0.7143 0.7143
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0029 0.1798 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0026 0 0.5
Echinococcus granulosus glutamate receptor 2 0.0036 0.7143 0.7143
Onchocerca volvulus 0.0026 0 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0029 0.1798 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0029 0.1798 0.5
Onchocerca volvulus 0.0026 0 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.004 1 1
Schistosoma mansoni glutamate receptor AMPA 0.003 0.2939 0.4114
Echinococcus multilocularis glutamate receptor 2 0.0036 0.7143 0.7143
Chlamydia trachomatis glutamine binding protein 0.0029 0.1798 0.5
Onchocerca volvulus 0.0026 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.004 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0036 0.7143 0.7143
Schistosoma mansoni glutamate receptor AMPA 0.003 0.2939 0.4114
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0036 0.7143 1
Schistosoma mansoni glutamate receptor kainate 0.003 0.2939 0.4114

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1 uM Binding affinity of the compound towards Ionotropic glutamate receptor AMPA was determined in rat whole brain membrane using [3H]-AMPA as radioligand ChEMBL. 8831762
Ki (binding) = 1 uM Binding affinity of the compound towards Ionotropic glutamate receptor AMPA was determined in rat whole brain membrane using [3H]-AMPA as radioligand ChEMBL. 8831762

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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