Detailed information for compound 1885416

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.538 | Formula: C30H26N2O5
  • H donors: 2 H acceptors: 4 LogP: 5.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)C1N(CCc2c[nH]c3c2cccc3)C(=O)C(=C1C(=O)c1cccc(c1)C)O
  • InChi: 1S/C30H26N2O5/c1-18-6-5-7-21(16-18)27(33)25-26(19-10-12-20(13-11-19)30(36)37-2)32(29(35)28(25)34)15-14-22-17-31-24-9-4-3-8-23(22)24/h3-13,16-17,26,31,34H,14-15H2,1-2H3
  • InChiKey: FNMSFZOWOJNUNG-UHFFFAOYSA-N  


Substructure search Similarity search

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; Grin1/Grin2c Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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; Grin1/Grin2c   938 aa 822 aa 23.2 %
Schistosoma mansoni glutamate receptor NMDA Glutamate NMDA receptor; Grin1/Grin2c   938 aa 933 aa 39.1 %
Drosophila melanogaster Glutamate receptor IA Glutamate NMDA receptor; Grin1/Grin2c   938 aa 979 aa 23.7 %
Drosophila melanogaster NMDA receptor 2 Glutamate NMDA receptor; Grin1/Grin2c   938 aa 878 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.1224 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0023 0.0524 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0029 0.082 0.6083
Plasmodium vivax kinesin-5 0.0029 0.082 0.5
Echinococcus granulosus glutamate receptor 2 0.0014 0.0084 0.0084
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0943 0.0943
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0084 0.0084
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0084 0.0084
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.1349 1
Chlamydia trachomatis glutamine binding protein 0.0023 0.0524 0.5
Entamoeba histolytica kinesin, putative 0.0029 0.082 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0084 0.0084
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.0524 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0943 0.0943
Brugia malayi Kinesin motor domain containing protein 0.0029 0.082 0.6083
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.1224 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0943 0.0943
Schistosoma mansoni glutamate receptor NMDA 0.0014 0.0084 0.0097
Giardia lamblia Kinesin-5 0.0029 0.082 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.1523 0.1765
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.1349 1
Schistosoma mansoni hypothetical protein 0.0196 0.8629 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.1349 0.1349
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0014 0.0084 0.0084
Echinococcus multilocularis kinesin family 1 0.0226 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0014 0.0084 0.0084
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.0524 0.5
Plasmodium falciparum kinesin-5 0.0029 0.082 0.5
Schistosoma mansoni kinesin eg-5 0.0029 0.082 0.0951
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0.0524 0.5
Echinococcus multilocularis glutamate receptor 2 0.0014 0.0084 0.0084
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.1523 0.1765
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0084 0.0084
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.1349 0.1349
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0084 0.0084
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0084 0.0084
Toxoplasma gondii kinesin motor domain-containing protein 0.0029 0.082 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0.0524 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.1098 0.8141

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 84 % Potentiation of rat recombinant GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response at 30 uM by two-electrode voltage clamp technique relative to control ChEMBL. 24512267
Activity (binding) = 90 % Potentiation of rat recombinant GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response at 30 uM by two-electrode voltage clamp technique relative to control ChEMBL. 24512267
Activity (binding) = 97 % Potentiation of rat recombinant GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response at 30 uM by two-electrode voltage clamp technique relative to control ChEMBL. 24512267
Activity (binding) = 122 % Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response at 30 uM by two-electrode voltage clamp technique relative to control ChEMBL. 24512267
EC50 (binding) = 16 uM Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control ChEMBL. 24512267
max activation (binding) = 131 % Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response at 30 uM by two-electrode voltage clamp technique relative to control ChEMBL. 24512267

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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