Detailed information for compound 252536

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.764 | Formula: C17H14ClN3O3
  • H donors: 3 H acceptors: 5 LogP: 2.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccccc1)NCc1cc(Cl)cc2c1nc(O)c(n2)O
  • InChi: 1S/C17H14ClN3O3/c18-12-7-11(15-13(8-12)20-16(23)17(24)21-15)9-19-14(22)6-10-4-2-1-3-5-10/h1-5,7-8H,6,9H2,(H,19,22)(H,20,23)(H,21,24)
  • InChiKey: CUCVKOBWWMVMKY-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
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
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 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 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
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein 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 mansoni glutamate receptor NMDA 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
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic, AMPA   907 aa 799 aa 37.7 %
Drosophila melanogaster Glutamate receptor IIB Glutamate receptor ionotropic, AMPA   907 aa 863 aa 27.8 %
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 %
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 %
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 multilocularis glutamate receptor, ionotrophic, AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 959 aa 30.9 %
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %
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 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 ionotrophic AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 948 aa 30.6 %
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 %
Echinococcus multilocularis glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 868 aa 30.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.0407 0.0407
Echinococcus granulosus lipoxygenase domain containing protein 0.0108 0.0626 0.0228
Brugia malayi Animal haem peroxidase family protein 0.0431 0.6271 1
Schistosoma mansoni glutamate receptor NMDA 0.0145 0.1274 0.0691
Brugia malayi Animal haem peroxidase family protein 0.0431 0.6271 1
Loa Loa (eye worm) animal heme peroxidase 0.0431 0.6271 1
Brugia malayi Peroxidasin 0.0431 0.6271 1
Onchocerca volvulus 0.0431 0.6271 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Brugia malayi Animal haem peroxidase family protein 0.0431 0.6271 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Schistosoma mansoni peroxidasin 0.0431 0.6271 0.6022
Echinococcus multilocularis peroxidasin 0.0431 0.6271 0.6271
Onchocerca volvulus Peroxidase homolog 0.0431 0.6271 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Plasmodium vivax multidomain scavenger receptor, putative 0.0108 0.0626 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0431 0.6271 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0645 1 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Echinococcus granulosus nmda type glutamate receptor 0.0106 0.0588 0.0188
Schistosoma mansoni lipoxygenase 0.0451 0.6613 0.6387
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Echinococcus granulosus Polycystic kidney disease protein 0.0108 0.0626 0.0228
Onchocerca volvulus Peroxidasin homolog 0.0431 0.6271 1
Echinococcus granulosus peroxidasin 0.0431 0.6271 0.6113
Onchocerca volvulus 0.0431 0.6271 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0108 0.0626 0.0626
Brugia malayi Animal haem peroxidase family protein 0.0431 0.6271 1
Onchocerca volvulus Peroxidase homolog 0.0431 0.6271 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Echinococcus multilocularis nmda type glutamate receptor 0.0106 0.0588 0.0588
Schistosoma mansoni lipoxygenase 0.0645 1 1
Brugia malayi Blistered cuticle protein 3 0.0431 0.6271 1
Echinococcus granulosus RUN 0.0108 0.0626 0.0228
Plasmodium falciparum LCCL domain-containing protein 0.0108 0.0626 0.5
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0108 0.0626 0.0626
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Echinococcus granulosus nmda type glutamate receptor 0.0167 0.1663 0.1309
Onchocerca volvulus Peroxidasin homolog 0.0431 0.6271 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0108 0.0626 0.0626
Echinococcus multilocularis nmda type glutamate receptor 0.0167 0.1663 0.1663
Onchocerca volvulus Dual oxidase homolog 0.0431 0.6271 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Brugia malayi hypothetical protein 0.0431 0.6271 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0431 0.6271 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1
Onchocerca volvulus Chorion peroxidase homolog 0.0431 0.6271 1
Loa Loa (eye worm) animal heme peroxidase 0.0431 0.6271 1
Onchocerca volvulus 0.0431 0.6271 1
Brugia malayi Animal haem peroxidase family protein 0.0431 0.6271 1
Schistosoma mansoni peroxidasin 0.0431 0.6271 0.6022
Echinococcus multilocularis RUN 0.0108 0.0626 0.0626
Loa Loa (eye worm) animal heme peroxidase 0.0431 0.6271 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0108 0.0626 0.0228
Loa Loa (eye worm) hypothetical protein 0.0431 0.6271 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.01 uM In vitro binding assay for the displacement of [3H]-MDL-105,519 from the glycine-site of NMDA receptors ChEMBL. 9871605
IC50 (binding) = 0.01 uM In vitro binding assay for the displacement of [3H]-MDL-105,519 from the glycine-site of NMDA receptors ChEMBL. 9871605
IC50 (binding) ~ 10 uM In vitro binding assay for the displacement of [3H]-AMPA from AMPA receptor ChEMBL. 9871605
IC50 (binding) ~ 10 uM In vitro binding assay for the displacement of [3H]-AMPA from AMPA receptor ChEMBL. 9871605

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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