Detailed information for compound 266729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 241.221 | Formula: C13H8FN3O
  • H donors: 1 H acceptors: 3 LogP: 2.47 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c1nc(O)c3n(c1C2)ccn3
  • InChi: 1S/C13H8FN3O/c14-8-2-1-7-5-10-11(9(7)6-8)16-13(18)12-15-3-4-17(10)12/h1-4,6H,5H2,(H,16,18)
  • InChiKey: KYIALYPGPNJHGQ-UHFFFAOYSA-N  

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 receptor ionotropic, AMPA Starlite/ChEMBL References
Rattus norvegicus Glutamate NMDA receptor 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
Drosophila melanogaster Glutamate receptor IA Glutamate receptor ionotropic, AMPA   907 aa 900 aa 40.6 %
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 948 aa 30.6 %
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic, AMPA   907 aa 799 aa 37.7 %
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 959 aa 30.9 %
Echinococcus granulosus glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 875 aa 30.4 %
Drosophila melanogaster Glutamate receptor IIB Glutamate receptor ionotropic, AMPA   907 aa 863 aa 27.8 %
Drosophila melanogaster NMDA receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 789 aa 22.1 %
Onchocerca volvulus Glutamate receptor ionotropic, AMPA   907 aa 796 aa 40.5 %
Echinococcus multilocularis glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 868 aa 30.4 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 886 aa 34.2 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 34.1 %
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 888 aa 34.0 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 33.6 %
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
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0261 1 1
Toxoplasma gondii acyltransferase domain-containing protein 0.0261 1 0.5
Schistosoma mansoni transcription factor 0.025 0.9493 0.9493
Mycobacterium tuberculosis Possible transmembrane phospholipid biosynthesis bifunctional enzyme PlsC: putative L-3-phosphoserine phosphatase (O-phosphoseri 0.025 0.9493 0.9488
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0261 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0261 1 0.5
Echinococcus granulosus Msx-like 0.025 0.9493 0.9493
Echinococcus granulosus nmda type glutamate receptor 0.0072 0.1056 0.1056
Echinococcus multilocularis homeobox 0.025 0.9493 0.9493
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0261 1 1
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0261 1 1
Loa Loa (eye worm) acyltransferase 0.0261 1 1
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0261 1 0.5
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0261 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0072 0.1056 0.1056
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0261 1 1
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0261 1 1
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0261 1 1
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0261 1 0.5
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0261 1 1
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.0261 1 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0072 0.1056 0.1056
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0261 1 1
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0261 1 1
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0261 1 1
Treponema pallidum lysophosphatidic acid acyltransferase 0.0261 1 1
Toxoplasma gondii acyltransferase domain-containing protein 0.0261 1 0.5
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0261 1 0.5
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0261 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.97 uM The compound was tested for its affinity for Ionotropic glutamate receptor AMPA in in vitro binding assay on rat cortical membrane preparations using [3H]-AMPA as ligand ChEMBL. 10741560
IC50 (binding) = 0.97 uM The compound was tested for its affinity for Ionotropic glutamate receptor AMPA in in vitro binding assay on rat cortical membrane preparations using [3H]-AMPA as ligand ChEMBL. 10741560
IC50 (binding) = 1 uM In vitro affinity for N-methyl-D-aspartate glutamate receptor 1 using [3H]-5,7-dichlorokynurenate([3H]-DCKA) as ligand ChEMBL. 10741560
IC50 (binding) = 1 uM In vitro affinity for N-methyl-D-aspartate glutamate receptor 1 using [3H]-5,7-dichlorokynurenate([3H]-DCKA) as ligand ChEMBL. 10741560

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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