Detailed information for compound 57588

Basic information

Technical information
  • TDR Targets ID: 57588
  • Name: 6-chloro-7-methyl-5-nitro-1,4-dihydroquinoxal ine-2,3-dione
  • MW: 255.615 | Formula: C9H6ClN3O4
  • H donors: 2 H acceptors: 6 LogP: 1.99 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2c(nc1O)cc(c(c2[N+](=O)[O-])Cl)C
  • InChi: 1S/C9H6ClN3O4/c1-3-2-4-6(7(5(3)10)13(16)17)12-9(15)8(14)11-4/h2H,1H3,(H,11,14)(H,12,15)
  • InChiKey: ZCBQDFMPTQFPEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-chloro-7-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2C References
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3A Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2A References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2B References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 1 References
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3B References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate (NMDA) receptor subunit zeta 1   938 aa 822 aa 23.2 %
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis FTZ F1 alpha 0.0243 0.0149 0.0149
Echinococcus multilocularis thyroid hormone receptor alpha 0.0243 0.0149 0.0149
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.0057 0.5
Loa Loa (eye worm) hypothetical protein 0.2419 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0243 0.0149 0.0149
Onchocerca volvulus Bile acid receptor homolog 0.0243 0.0149 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0213 0.0017 0.0017
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0243 0.0149 0.0149
Echinococcus granulosus glutamate NMDA receptor subunit 0.0387 0.0801 0.0801
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0243 0.0149 0.0149
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0387 0.0801 0.0801
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.2419 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0243 0.0149 0.0149
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.2419 1 1
Schistosoma mansoni glutamate receptor NMDA 0.04 0.0862 0.0723
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0243 0.0149 0.0149
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0243 0.0149 0.0149
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.2419 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0243 0.0149 0.0149
Echinococcus multilocularis nmda type glutamate receptor 0.0288 0.0355 0.0355
Echinococcus granulosus nmda type glutamate receptor 0.0213 0.0017 0.0017
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0243 0.0149 0.0149
Echinococcus granulosus ecdysone induced protein 78C 0.0243 0.0149 0.0149
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0243 0.0149 0.0149
Schistosoma mansoni glutamate receptor NMDA 0.0387 0.0801 0.0662
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0243 0.0149 0.0149
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0243 0.0149 0.0149
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0243 0.0149 0.0149
Echinococcus granulosus FTZ F1 alpha 0.0243 0.0149 0.0149
Onchocerca volvulus 0.0243 0.0149 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0243 0.0149 0.0149
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0243 0.0149 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0288 0.0355 0.0355
Onchocerca volvulus Protein ultraspiracle homolog 0.0243 0.0149 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0243 0.0149 0.0149

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.9 mg kg-1 Anticonvulsant activity was measured by mouse maximal electroshock (MES) assay. ChEMBL. 9057859
ED50 (functional) = 1.9 mg kg-1 Anticonvulsant activity was measured by mouse maximal electroshock (MES) assay. ChEMBL. 9057859
IC50 (binding) = 1.35 Compound was tested for inhibition of [3H]-DCKA binding to N-methyl-D-aspartate glutamate receptor ChEMBL. 12699379
IC50 (binding) = 0.045 uM Inhibition of [3H]-DCKA binding to N-methyl-D-aspartate glutamate receptor ChEMBL. 12699379
IC50 (binding) = 0.045 uM Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes. ChEMBL. 9057859
IC50 (binding) = 0.045 uM Inhibition of [3H]-DCKA binding to N-methyl-D-aspartate glutamate receptor ChEMBL. 12699379
IC50 (binding) = 0.045 uM Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes. ChEMBL. 9057859
Log (binding) = 1.35 1/IC50 Compound was tested for inhibition of [3H]-DCKA binding to N-methyl-D-aspartate glutamate receptor ChEMBL. 12699379
logP (ADMET) = 0.44 Partition coefficient (logP) ChEMBL. 9057859

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.