Detailed information for compound 61324

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 224.601 | Formula: C9H5ClN2O3
  • H donors: 2 H acceptors: 4 LogP: 2.36 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Nc1c(O)nc2c(c1O)ccc(c2)Cl
  • InChi: 1S/C9H5ClN2O3/c10-4-1-2-5-6(3-4)11-9(14)7(12-15)8(5)13/h1-3H,(H2,11,13,14)
  • InChiKey: ZVAMPVLFGMSEGN-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 (NMDA) receptor subunit zeta 1 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 1 References
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3B References
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni 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
Echinococcus granulosus glutamate receptor NMDA 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
Echinococcus granulosus 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
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
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 (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 %
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis nmda type glutamate receptor 0.0293 0.8337 1
Brugia malayi Glutamate receptor 2 precursor 0.0123 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0137 0.0675 0.081
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0137 0.0675 0.081
Echinococcus granulosus nmda type glutamate receptor 0.0293 0.8337 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0137 0.0675 0.081
Loa Loa (eye worm) glutamate receptor 1 0.0123 0 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0123 0 0.5
Echinococcus granulosus glutamate receptor 2 0.0137 0.0675 0.081
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0137 0.0675 0.081
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0137 0.0675 0.081
Echinococcus multilocularis glutamate receptor NMDA 0.019 0.3305 0.3965
Brugia malayi Glutamate receptor 1 precursor 0.0123 0 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0137 0.0675 0.081
Echinococcus granulosus glutamate receptor NMDA 0.019 0.3305 0.3965
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0137 0.0675 0.081
Echinococcus multilocularis glutamate receptor 2 0.0137 0.0675 0.081
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0137 0.0675 0.081
Echinococcus multilocularis nmda type glutamate receptor 0.0204 0.3981 0.4775
Echinococcus granulosus nmda type glutamate receptor 0.0204 0.3981 0.4775

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.28 Compound was tested for inhibition of [3H]-DCKA binding to N-methyl-D-aspartate glutamate receptor ChEMBL. 12699379
IC50 (binding) = 0.053 uM Inhibition of [3H]-DCKA binding to NMDA receptor of rat brain membranes. ChEMBL. 8917657
IC50 (binding) = 0.053 uM Inhibition of [3H]-DCKA binding to N-methyl-D-aspartate glutamate receptor ChEMBL. 12699379
IC50 (binding) = 0.053 uM Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes ChEMBL. 8765507
IC50 (binding) = 0.053 uM Inhibition of [3H]-DCKA binding to NMDA receptor of rat brain membranes. ChEMBL. 8917657
IC50 (binding) = 0.053 uM Inhibition of [3H]-DCKA binding to N-methyl-D-aspartate glutamate receptor ChEMBL. 12699379
IC50 (binding) = 0.053 uM Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes ChEMBL. 8765507
Kb (functional) = 0.086 uM Functional antagonism of NR1a/2C N-methyl-D-aspartate glutamate receptor of rat membrane expressed in Xenopus oocytes ChEMBL. 8765507
Kb (binding) = 0.74 uM Inhibition of Ionotropic glutamate receptor AMPA in xenopus oocytes expressing the rat cerebral cortex poly(A+) RNA ChEMBL. 8765507
Kb (binding) = 0.74 uM Inhibition of Ionotropic glutamate receptor AMPA in xenopus oocytes expressing the rat cerebral cortex poly(A+) RNA ChEMBL. 8765507
Log (binding) = 1.28 1/IC50 Compound was tested for inhibition of [3H]-DCKA binding to N-methyl-D-aspartate glutamate receptor ChEMBL. 12699379
Selectivity (binding) = 8.6 Steady state Selectivity index for inhibition at NMDA receptor glycine site was estimated by dividing Kb (AMPA) by Kb (NMDA) ChEMBL. 8765507

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

3 literature references were collected for this gene.

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