Detailed information for compound 14036

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 267.24 | Formula: C14H9N3O3
  • H donors: 2 H acceptors: 5 LogP: 2.23 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cn2c(n1)c(O)nc1c2Cc2c1cccc2
  • InChi: 1S/C14H9N3O3/c18-13-12-15-9(14(19)20)6-17(12)10-5-7-3-1-2-4-8(7)11(10)16-13/h1-4,6H,5H2,(H,16,18)(H,19,20)
  • InChiKey: HXIOSGFYAZOYOJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL References
Rattus norvegicus Glutamate receptor ionotropic, kainate Starlite/ChEMBL References
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 multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 948 aa 30.6 %
Echinococcus multilocularis glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 868 aa 30.4 %
Drosophila melanogaster NMDA receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 789 aa 22.1 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 888 aa 34.0 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Onchocerca volvulus Glutamate receptor ionotropic, AMPA   907 aa 796 aa 40.5 %
Schistosoma mansoni glutamate receptor kainate Glutamate receptor ionotropic, AMPA   907 aa 753 aa 33.2 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 34.1 %
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic, AMPA   907 aa 799 aa 37.7 %
Drosophila melanogaster Glutamate receptor IA Glutamate receptor ionotropic, AMPA   907 aa 900 aa 40.6 %
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 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 809 aa 33.6 %
Echinococcus granulosus glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 875 aa 30.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Glutamate receptor 2 precursor 0.008 0 0.5
Loa Loa (eye worm) glutamate receptor 2 0.008 0 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0098 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0098 1 1
Echinococcus multilocularis glutamate receptor 2 0.0098 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0098 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0087 0.3995 0.3995
Echinococcus multilocularis nmda type glutamate receptor 0.0087 0.3995 0.3995
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0098 1 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0098 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0098 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0098 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0098 1 1
Loa Loa (eye worm) glutamate receptor 1 0.008 0 0.5
Brugia malayi Glutamate receptor 1 precursor 0.008 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0087 0.3995 0.3995
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0098 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 In vivo effective dose required to protect 6 male CD1 mice against tonic convulsions following iv administration; not determined ChEMBL. 11354378
ED50 (functional) = 20 mg kg-1 Effective dose of the intraperitoneally administered compound required to protect 50% of DBA/2 mice from tonico-clonic convulsion ChEMBL. 10843235
ED50 (functional) = 20 mg kg-1 Effective dose of the intraperitoneally administered compound required to protect 50% of DBA/2 mice from tonico-clonic convulsion ChEMBL. 10843235
ED50 (functional) = 50 mg kg-1 In vivo effective dose required to protect 6 male CD1 mice against tonic convulsions following ip administration for a pretreatment time of 30 min ChEMBL. 11354378
ED50 (functional) = 50 mg kg-1 Anticonvulsant activity of the compound was determined in male CD1 mice ChEMBL. 11133083
ED50 (functional) = 50 mg kg-1 Effective dose of the intraperitoneally administered compound required to protect 50% of mice from tonic convulsion caused by maximal electric shock (MES) ChEMBL. 10843235
ED50 (functional) = 50 mg kg-1 In vivo effective dose required to protect 6 male CD1 mice against tonic convulsions following ip administration for a pretreatment time of 30 min ChEMBL. 11354378
ED50 (functional) = 50 mg kg-1 Anticonvulsant activity of the compound was determined in male CD1 mice ChEMBL. 11133083
ED50 (functional) = 50 mg kg-1 Effective dose of the intraperitoneally administered compound required to protect 50% of mice from tonic convulsion caused by maximal electric shock (MES) ChEMBL. 10843235
IC50 (functional) = 29 nM Inhibition of currents generated by 50 uM kainate in Xenopus oocytes injected with rat brain mRNA ChEMBL. 11354378
IC50 (functional) = 29 nM Antagonistic activity against Ionotropic glutamate receptor AMPA using kainate-evoked current in Xenopus oocytes injected with rat brain mRNA ChEMBL. 11133083
IC50 (functional) = 29 nM Antagonistic activity against Ionotropic glutamate receptor AMPA using kainate-evoked current in Xenopus oocytes injected with rat brain mRNA ChEMBL. 11133083
IC50 (functional) = 30 nM Inhibitory activity against generation of currents by 50 uM kainate in Xenopus oocytes injected with rat brain mRNA ChEMBL. 10843235
IC50 (functional) = 30 nM Inhibitory activity against generation of currents by 50 uM kainate in Xenopus oocytes injected with rat brain mRNA ChEMBL. 10843235
IC50 (binding) = 83 nM Displacement of [3H]-DCKA from glycine NMDA receptor of rat cortical membranes ChEMBL. 11354378
IC50 (binding) = 83 nM Binding affinity for N-methyl-D-aspartate glutamate receptor ChEMBL. 11133083
IC50 (binding) = 83 nM Displacement of [3H]-DCKA from N-methyl-D-aspartate glutamate receptor of rat cortical membrane ChEMBL. 10843235
IC50 (binding) = 83 nM Displacement of [3H]-DCKA from glycine NMDA receptor of rat cortical membranes ChEMBL. 11354378
IC50 (binding) = 83 nM Binding affinity for N-methyl-D-aspartate glutamate receptor ChEMBL. 11133083
IC50 (binding) = 83 nM Displacement of [3H]-DCKA from N-methyl-D-aspartate glutamate receptor of rat cortical membrane ChEMBL. 10843235
IC50 (binding) = 150 nM Displacement of [3H]-AMPA from Ionotropic glutamate receptor AMPA of rat cortical membranes ChEMBL. 11354378
IC50 (binding) = 150 nM Binding affinity for Ionotropic glutamate receptor AMPA ChEMBL. 11133083
IC50 (binding) = 150 nM Displacement of [3H]-AMPA from Ionotropic glutamate receptor AMPA of rat cortical membranes ChEMBL. 10843235
IC50 (binding) = 150 nM Displacement of [3H]-AMPA from Ionotropic glutamate receptor AMPA of rat cortical membranes ChEMBL. 11354378
IC50 (binding) = 150 nM Binding affinity for Ionotropic glutamate receptor AMPA ChEMBL. 11133083
IC50 (binding) = 150 nM Displacement of [3H]-AMPA from Ionotropic glutamate receptor AMPA of rat cortical membranes ChEMBL. 10843235

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.
 
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External resources for this compound

Bibliographic References

3 literature references were collected for this gene.

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