Detailed information for compound 161611

Basic information

Technical information
  • TDR Targets ID: 161611
  • Name: 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl )-4H-quinoxalin-1-yl]propanoic acid
  • MW: 367.279 | Formula: C16H12F3N3O4
  • H donors: 2 H acceptors: 4 LogP: 1.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCn1c2cc(n3cccc3)c(cc2[nH]c(=O)c1=O)C(F)(F)F
  • InChi: 1S/C16H12F3N3O4/c17-16(18,19)9-7-10-12(8-11(9)21-4-1-2-5-21)22(6-3-13(23)24)15(26)14(25)20-10/h1-2,4-5,7-8H,3,6H2,(H,20,25)(H,23,24)
  • InChiKey: YRGSHIFWTACIDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2,3-dioxo-7-(1-pyrrolyl)-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoic acid
  • 3-[2,3-diketo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus glutamate receptor, ionotropic, AMPA1 (alpha 1) Starlite/ChEMBL No references
Mus musculus glutamate receptor, ionotropic, AMPA2 (alpha 2) No references
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 3 Starlite/ChEMBL No references
Mus musculus glutamate receptor, ionotropic, AMPA4 (alpha 4) No references
Mus musculus glutamate receptor, ionotropic, AMPA3 (alpha 3) No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Brugia malayi Glutamate receptor 1 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 2 precursor Get druggable targets OG5_128645 All targets in OG5_128645
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 4 Get druggable targets OG5_128645 All targets in OG5_128645
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA1 (alpha 1) 907 aa 780 aa 33.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0057 0.0369 0.0418
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0083 0.1164 0.0903
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0197 0.4647 0.4488
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0258 0.6509 0.6405
Schistosoma mansoni hypothetical protein 0.0054 0.0287 0.0618
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0168 0.3779 0.3595
Brugia malayi metabotropic glutamate receptor type 2 0.0083 0.1164 0.0939
Brugia malayi Glutamate receptor 1 precursor 0.0334 0.8836 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0369 0.0418
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0168 0.3779 0.3595
Loa Loa (eye worm) glutamate receptor 0.0057 0.0369 0.0418
Echinococcus multilocularis nmda type glutamate receptor 0.0077 0.0988 0.0722
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0168 0.3779 0.3595
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0168 0.3779 0.3595
Echinococcus granulosus metabotropic glutamate receptor 5 0.0083 0.1164 0.0903
Echinococcus multilocularis glutamate receptor 2 0.0372 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0168 0.3779 0.3595
Schistosoma mansoni metabotropic glutamate receptor 0.0083 0.1164 0.2506
Schistosoma mansoni glutamate receptor AMPA 0.013 0.2614 0.5626
Loa Loa (eye worm) hypothetical protein 0.0083 0.1164 0.1318
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0372 1 1
Loa Loa (eye worm) glutamate receptor 1 0.0334 0.8836 1
Echinococcus multilocularis glutamate receptor 2 0.0334 0.8836 0.8801
Echinococcus multilocularis glutamate receptor 2 0.0319 0.836 0.8311
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0372 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0077 0.0988 0.0722
Schistosoma mansoni glutamate receptor kainate 0.013 0.2614 0.5626
Echinococcus multilocularis glutamate receptor 4 0.0204 0.4868 0.4716
Echinococcus granulosus glutamate receptor 1 0.0204 0.4868 0.4716
Loa Loa (eye worm) hypothetical protein 0.0204 0.4868 0.551
Echinococcus granulosus glutamate receptor 2 0.0319 0.836 0.8311
Loa Loa (eye worm) hypothetical protein 0.0204 0.4868 0.551
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0168 0.3779 0.3595
Schistosoma mansoni glutamate receptor NMDA 0.0168 0.3779 0.8132
Brugia malayi Glutamate receptor 2 precursor 0.0334 0.8836 1
Schistosoma mansoni glutamate receptor kainate 0.013 0.2614 0.5626
Loa Loa (eye worm) hypothetical protein 0.0204 0.4868 0.551
Schistosoma mansoni glutamate receptor AMPA 0.013 0.2614 0.5626
Echinococcus granulosus glutamate receptor 4 0.0204 0.4868 0.4716
Loa Loa (eye worm) glutamate receptor 2 0.013 0.2614 0.2959
Schistosoma mansoni ATP-binding cassette transporter 0.013 0.2614 0.5626
Echinococcus granulosus nmda type glutamate receptor 0.0077 0.0988 0.0722
Schistosoma mansoni glutamate receptor NMDA 0.0197 0.4647 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0197 0.4647 0.4488
Echinococcus granulosus glutamate receptor subunit protein glur 0.0258 0.6509 0.6405
Schistosoma mansoni glutamate receptor kainate 0.013 0.2614 0.5626
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0057 0.0369 0.0418

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 50 mg kg-1 In vivo AMPA antagonistic activity was determined by measuring ability to antagonize AMPA induced lethal convulsions in mice at 15 min upon intraperitoneal administration ChEMBL. No reference
ED50 (functional) > 50 mg kg-1 In vivo AMPA antagonistic activity was determined by measuring ability to antagonize AMPA induced lethal convulsions in mice at 60 min upon intraperitoneal administration ChEMBL. No reference
ED50 (functional) > 50 mg kg-1 In vivo AMPA antagonistic activity was determined by measuring ability to antagonize AMPA induced lethal convulsions in mice at 15 min upon intraperitoneal administration ChEMBL. No reference
ED50 (functional) > 50 mg kg-1 In vivo AMPA antagonistic activity was determined by measuring ability to antagonize AMPA induced lethal convulsions in mice at 60 min upon intraperitoneal administration ChEMBL. No reference
Ki (binding) uM Compound was tested for binding affinity against Ionotropic glutamate receptor kainate using [3H]-kainate as a radioligand.; Not tested ChEMBL. No reference
Ki (binding) 0 uM Compound was tested for binding affinity against Ionotropic glutamate receptor kainate using [3H]-kainate as a radioligand.; Not tested ChEMBL. No reference
Ki (binding) = 0.39 uM Compound was tested for binding affinity against Ionotropic glutamate receptor AMPA using [3H]-AMPA as a radioligand. ChEMBL. No reference
Ki (binding) = 0.39 uM Compound was tested for binding affinity against Ionotropic glutamate receptor AMPA using [3H]-AMPA as a radioligand. ChEMBL. No reference
Ki (binding) = 1.2 uM Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]-glycine as a radioligand. ChEMBL. No reference
Ki (binding) = 1.2 uM Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]-glycine as a radioligand. 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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