Detailed information for compound 1741576

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.721 | Formula: C27H48N8O5
  • H donors: 9 H acceptors: 5 LogP: 0.01 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(CNC(=O)Cc1ccc(cc1O)O)NCCCCCCCNCCCCCNC(=O)[C@@H](CCNC(=N)N)N
  • InChi: 1S/C27H48N8O5/c28-22(11-16-34-27(29)30)26(40)33-15-8-4-6-13-31-12-5-2-1-3-7-14-32-25(39)19-35-24(38)17-20-9-10-21(36)18-23(20)37/h9-10,18,22,31,36-37H,1-8,11-17,19,28H2,(H,32,39)(H,33,40)(H,35,38)(H4,29,30,34)/t22-/m1/s1
  • InChiKey: VOHSSMWQBGZEPJ-JOCHJYFZSA-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 1 Starlite/ChEMBL References
Rattus norvegicus Glutamate NMDA receptor; Grin1/Grin2a Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 2 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 1 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 886 aa 34.2 %
Schistosoma mansoni glutamate receptor kainate Glutamate receptor ionotropic, AMPA 1   907 aa 753 aa 33.2 %
Drosophila melanogaster NMDA receptor 2 Glutamate receptor ionotropic, AMPA 1   907 aa 789 aa 22.1 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 779 aa 33.4 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 779 aa 33.4 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 809 aa 33.6 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 888 aa 34.0 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 809 aa 34.1 %
Onchocerca volvulus Glutamate receptor ionotropic, AMPA 1   907 aa 796 aa 40.5 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate NMDA receptor; Grin1/Grin2a   938 aa 822 aa 23.2 %
Drosophila melanogaster Glutamate receptor IIB Glutamate receptor ionotropic, AMPA 1   907 aa 863 aa 27.8 %
Drosophila melanogaster Glutamate receptor IA Glutamate NMDA receptor; Grin1/Grin2a   938 aa 979 aa 23.7 %
Schistosoma mansoni glutamate receptor NMDA Glutamate NMDA receptor; Grin1/Grin2a   938 aa 933 aa 39.1 %
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic, AMPA 1   907 aa 799 aa 37.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0082 1 1
Echinococcus multilocularis glutamate receptor 2 0.0082 1 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0082 1 1
Brugia malayi Glutamate receptor 1 precursor 0.0071 0.4874 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0072 0.5222 0.5222
Brugia malayi Glutamate receptor 2 precursor 0.0071 0.4874 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0072 0.5222 0.5222
Echinococcus multilocularis glutamate receptor 2 0.0071 0.4874 0.4874
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0071 0.4874 0.4874
Loa Loa (eye worm) glutamate receptor 1 0.0071 0.4874 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0072 0.5222 0.5222
Echinococcus granulosus glutamate receptor subunit protein glur 0.0071 0.4874 0.4874

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 103 nM Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis ChEMBL. 23320429
IC50 (binding) = 105 nM Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis ChEMBL. 23320429

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

No literature references available for this target.

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