Detailed information for compound 106913

Basic information

Technical information
  • TDR Targets ID: 106913
  • Name: 2-[6-nitro-2,3-dioxo-7-[3-[(4-phenylpiperidin -1-yl)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl] acetic acid
  • MW: 503.507 | Formula: C26H25N5O6
  • H donors: 2 H acceptors: 6 LogP: 0.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)Cn1c2cc(n3ccc(c3)CN3CCC(CC3)c3ccccc3)c(cc2[nH]c(=O)c1=O)[N+](=O)[O-]
  • InChi: 1S/C26H25N5O6/c32-24(33)16-30-21-13-22(23(31(36)37)12-20(21)27-25(34)26(30)35)29-11-6-17(15-29)14-28-9-7-19(8-10-28)18-4-2-1-3-5-18/h1-6,11-13,15,19H,7-10,14,16H2,(H,27,34)(H,32,33)
  • InChiKey: DHOYHGUZQYPTFA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[6-nitro-2,3-dioxo-7-[3-[(4-phenyl-1-piperidyl)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
  • 2-[6-nitro-2,3-dioxo-7-[3-[(4-phenyl-1-piperidinyl)methyl]-1-pyrrolyl]-4H-quinoxalin-1-yl]acetic acid
  • 2-[6-nitro-2,3-dioxo-7-[3-[(4-phenylpiperidin-1-yl)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]ethanoic acid
  • 2-[2,3-diketo-6-nitro-7-[3-[(4-phenylpiperidino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
  • 2-[2,3-diketo-6-nitro-7-[3-[(4-phenyl-1-piperidyl)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, ionotropic, kainate 3 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, kainate 5 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, kainate 2 Starlite/ChEMBL References
Homo sapiens 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
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum expressed protein 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
Echinococcus multilocularis NMDA receptor 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
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 granulosus Glutamate receptor ionotropic kainate 2 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 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 mansoni glutamate receptor kainate 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
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Glutamate receptor 2 precursor glutamate receptor, ionotropic, kainate 2 892 aa 839 aa 31.8 %
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 glutamate receptor, ionotropic, kainate 3 919 aa 968 aa 27.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0412 0.4761 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0412 0.4761 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0293 0.2168 0.4555
Onchocerca volvulus 0.0285 0.1992 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0412 0.4761 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0293 0.2168 0.4555
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0285 0.1992 0.5
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0412 0.4761 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0293 0.2168 0.4555
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0285 0.1992 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0412 0.4761 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0293 0.2168 0.4555
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0412 0.4761 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0293 0.2168 0.4555
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0412 0.4761 0.5
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0412 0.4761 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0293 0.2168 0.4555
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0412 0.4761 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0412 0.4761 0.3458
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0412 0.4761 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0412 0.4761 0.3458
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0652 1 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0412 0.4761 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0412 0.4761 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0412 0.4761 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0412 0.4761 0.5
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0412 0.4761 1
Mycobacterium tuberculosis Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase) 0.0323 0.2822 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 230 nM Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand ChEMBL. 12127516
Ki (binding) = 230 nM Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand ChEMBL. 12127516
Ki (binding) = 530 nM Binding affinity towards cloned human GluR7 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand ChEMBL. 12127516
Ki (binding) = 530 nM Binding affinity towards cloned human GluR7 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand ChEMBL. 12127516
Ki (binding) = 3600 nM Binding affinity for human GluR6 expressed in HEK-293 cells using [3]H-kainate ChEMBL. 12127516
Ki (binding) = 3600 nM Binding affinity for human GluR6 expressed in HEK-293 cells using [3]H-kainate ChEMBL. 12127516
Ki (binding) = 18000 nM Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand ChEMBL. 12127516
Ki (binding) = 18000 nM Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand ChEMBL. 12127516

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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