Detailed information for compound 226223

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.757 | Formula: C16H12ClN6O4+
  • H donors: 1 H acceptors: 6 LogP: 2.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(c(c1)Cl)n1ccc[n+]1C=O
  • InChi: 1S/C16H11ClN6O4/c1-2-27-16(26)13-19-14-15(25)18-10-6-9(17)11(7-12(10)23(14)20-13)22-5-3-4-21(22)8-24/h3-8H,2H2,1H3/p+1
  • InChiKey: PHHBGFZDTRMLAI-UHFFFAOYSA-O  

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 subunit zeta 1 Starlite/ChEMBL References
Rattus norvegicus Glutamate receptor ionotropic, AMPA Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus 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 nmda type glutamate receptor 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
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
Echinococcus multilocularis 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 886 aa 34.2 %
Onchocerca volvulus Glutamate receptor ionotropic, AMPA   907 aa 796 aa 40.5 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 33.6 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 959 aa 30.9 %
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 888 aa 34.0 %
Drosophila melanogaster Glutamate receptor IIB Glutamate receptor ionotropic, AMPA   907 aa 863 aa 27.8 %
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic, AMPA   907 aa 799 aa 37.7 %
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 %
Echinococcus granulosus glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 875 aa 30.4 %
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 948 aa 30.6 %
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
Loa Loa (eye worm) hypothetical protein 0.0119 0.5812 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0106 0.4666 0.1439
Echinococcus multilocularis nmda type glutamate receptor 0.0106 0.4666 0.3536
Echinococcus multilocularis serotonin transporter 0.0119 0.5812 0.4925
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0052 0 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0145 0.8068 1
Echinococcus granulosus serotonin transporter 0.0119 0.5812 0.3278
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0119 0.5812 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0167 1 1
Onchocerca volvulus 0.0119 0.5812 0.5
Loa Loa (eye worm) serotonin transporter b 0.0119 0.5812 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0052 0 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0119 0.5812 0.5
Chlamydia trachomatis glutamine binding protein 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.5812 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0119 0.5812 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.5812 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.377 0.245
Treponema pallidum sodium- and chloride- dependent transporter 0.0119 0.5812 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0052 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.9 uM Binding selectivity towards Ionotropic glutamate receptor AMPA was determined by using [3H]- AMPA ChEMBL. 12954059
Ki (binding) = 1.9 uM Binding selectivity towards Ionotropic glutamate receptor AMPA was determined by using [3H]- AMPA ChEMBL. 12954059
Ki (binding) = 19 uM Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA ChEMBL. 12954059
Ki (binding) = 19 uM Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA ChEMBL. 12954059

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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