Detailed information for compound 1737563

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.329 | Formula: C15H20N2O6
  • H donors: 4 H acceptors: 5 LogP: -2.33 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H](C(=O)O)C[C@H](C(=O)O)CCC(=O)NOCc1ccccc1
  • InChi: 1S/C15H20N2O6/c16-12(15(21)22)8-11(14(19)20)6-7-13(18)17-23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m1/s1
  • InChiKey: ZKSKFGAGRKUTPH-NEPJUHHUSA-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 kainate 3 Starlite/ChEMBL References
Rattus norvegicus Glutamate receptor ionotropic kainate 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis glutamate receptor ionotropic kainate Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma mansoni glutamate receptor kainate Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus glutamate receptor ionotropic kainate Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum Glutamate receptor delta-2 subunit precursor, putative Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus glutamate receptor ionotropic kainate 3 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum Glutamate receptor, ionotropic kainate 1 precursor, putative Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma mansoni glutamate receptor kainate Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum Glutamate receptor, ionotropic kainate 3 precursor, putative Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis NMDA receptor Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum expressed protein Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Glutamate receptor ionotropic kainate 3   919 aa 969 aa 27.6 %
Drosophila melanogaster Glutamate receptor IA Glutamate receptor ionotropic kainate 1   949 aa 913 aa 34.5 %
Drosophila melanogaster NMDA receptor 2 Glutamate receptor ionotropic kainate 3   919 aa 833 aa 23.1 %
Onchocerca volvulus Glutamate receptor ionotropic kainate 3   919 aa 920 aa 31.4 %
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic kainate 3   919 aa 834 aa 31.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0097 0.0067 0.0067
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0061 0.0015 0.0015
Echinococcus granulosus glutamate receptor 2 0.0072 0.0032 0.0032
Schistosoma mansoni kinase 0.0185 0.0192 0.0177
Schistosoma mansoni glutamate receptor kainate 0.0135 0.0121 0.0106
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0147 0.0138 0.0138
Echinococcus granulosus glutamate NMDA receptor subunit 0.0061 0.0015 0.0015
Echinococcus multilocularis dual specificity mitogen activated protein 0.0185 0.0192 0.0192
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0072 0.0032 0.0032
Echinococcus multilocularis glutamate receptor 2 0.0072 0.0032 0.0032
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0147 0.0138 0.0138
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0147 0.0138 0.0138
Echinococcus multilocularis dual specificity mitogen activated protein 0.7107 1 1
Loa Loa (eye worm) STE/STE7/MEK4 protein kinase 0.0185 0.0192 0.0177
Brugia malayi Serine/threonine-protein kinase F42G10.2 0.0185 0.0192 0.0177
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.7107 1 1
Onchocerca volvulus Kinase homolog 0.0185 0.0192 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0147 0.0138 0.0138
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0147 0.0138 0.0138
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0147 0.0138 0.0138
Schistosoma mansoni glutamate receptor NMDA 0.0072 0.0032 0.0016
Echinococcus granulosus dual specificity mitogen activated protein 0.7107 1 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0097 0.0067 0.0067
Echinococcus granulosus dual specificity mitogen activated protein 0.0185 0.0192 0.0192
Schistosoma mansoni glutamate receptor kainate 0.0135 0.0121 0.0106
Schistosoma mansoni protein kinase 0.7107 1 1
Echinococcus multilocularis glutamate receptor 2 0.0061 0.0015 0.0015
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0097 0.0067 0.0067
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.7107 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0072 0.0032 0.0032
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0097 0.0067 0.0067
Echinococcus multilocularis NMDA receptor 0.0097 0.0067 0.0067

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 300 uM Inhibition of human EAAT2 expressed in HEK293 cells by [3H]-D-Asp uptake assay ChEMBL. 23414088
IC50 (binding) > 1000 uM Inhibition of human EAAT3 expressed in HEK293 cells by [3H]-D-Asp uptake assay ChEMBL. 23414088
IC50 (binding) > 1000 uM Inhibition of human EAAT1 expressed in HEK293 cells by [3H]-D-Asp uptake assay ChEMBL. 23414088
Ki (binding) = 0.82 uM Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting ChEMBL. 23414088
Ki (binding) = 2.81 uM Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting ChEMBL. 23414088
Ki (binding) = 28.4 uM Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting ChEMBL. 23414088
Ki (binding) > 100 uM Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting ChEMBL. 23414088
Ki (binding) > 100 uM Displacement of [3H]CGP39653 from NMDA receptor in rat brain cortex after 60 mins by Packard TopCount microplate scintillator counting ChEMBL. 23414088

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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