Detailed information for compound 214228

Basic information

Technical information
  • TDR Targets ID: 214228
  • Name: 6-bromo-9-(2-methylbutyl)-4,7,8,10-tetrahydro -1H-pyrido[3,4-f]quinoxaline-2,3-dione
  • MW: 366.253 | Formula: C16H20BrN3O2
  • H donors: 2 H acceptors: 4 LogP: 3.41 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC)CN1Cc2c(CC1)c(Br)cc1c2nc(O)c(n1)O
  • InChi: 1S/C16H20BrN3O2/c1-3-9(2)7-20-5-4-10-11(8-20)14-13(6-12(10)17)18-15(21)16(22)19-14/h6,9H,3-5,7-8H2,1-2H3,(H,18,21)(H,19,22)
  • InChiKey: YZNGBSJDRHHBLM-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-bromo-9-(2-methylbutyl)-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate receptor ionotropic, kainate 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 receptor, ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 823 aa 37.5 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 780 aa 35.6 %
Drosophila melanogaster Glutamate receptor IA Glutamate receptor ionotropic, kainate   956 aa 767 aa 33.4 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 823 aa 37.9 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 780 aa 36.0 %
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Glutamate receptor ionotropic, kainate   956 aa 846 aa 26.4 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 868 aa 37.8 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, kainate   956 aa 872 aa 38.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0098 0.159 0.1758
Brugia malayi Glutamate receptor 2 precursor 0.008 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0098 0.159 0.1758
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0098 0.159 0.1758
Echinococcus granulosus nmda type glutamate receptor 0.0113 0.2966 0.3279
Echinococcus multilocularis nmda type glutamate receptor 0.0113 0.2966 0.3279
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0098 0.159 0.1758
Echinococcus granulosus glutamate receptor 2 0.0098 0.159 0.1758
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0098 0.159 0.1758
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0098 0.159 0.1758
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.1376 0.1521
Echinococcus granulosus nmda type glutamate receptor 0.0182 0.9045 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0098 0.159 0.1758
Echinococcus multilocularis glutamate receptor 2 0.0098 0.159 0.1758
Loa Loa (eye worm) glutamate receptor 1 0.008 0 0.5
Brugia malayi Glutamate receptor 1 precursor 0.008 0 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0182 0.9045 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0098 0.159 0.1758
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.1376 0.1521
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0087 0.0635 0.0702
Loa Loa (eye worm) glutamate receptor 2 0.008 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.9 uM Binding affinity for the ionotropic glutamate receptor kainate in rat brain synaptic membranes using [3H]-kainate as radioligand ChEMBL. 7562904
IC50 (binding) = 2.9 uM Binding affinity for the ionotropic glutamate receptor kainate in rat brain synaptic membranes using [3H]-kainate as radioligand ChEMBL. 7562904
IC50 (functional) > 30 uM Concentration of compound that inhibits by 50% LDH released by 24 hr application of 100 uM AMPA ChEMBL. 7562904
IC50 (functional) > 30 uM Concentration of compound that inhibits by 50% LDH released by 24 hr application of 500 uM kainate ChEMBL. 7562904
IC50 (functional) > 30 uM Concentration of compound that inhibits by 50% depolarizations induced by 10 uM AMPA ChEMBL. 7562904
IC50 (functional) > 30 uM Antagonistic activity against Ionotropic glutamate receptor AMPA induced LDH release in cultured rat cortical neurons after 24 hr 100 uM AMPA ChEMBL. 7562904
IC50 (functional) > 30 uM Antagonistic activity against Ionotropic glutamate receptor kainate induced LDH release in cultured cortical neurons in rat after 24 hr application of 500 uM of kainate ChEMBL. 7562904
IC50 (binding) > 30 uM Inhibition of Ionotropic glutamate receptor AMPA induced depolarization in rat cortical wedge by application of 10 uM of AMPA ChEMBL. 7562904
IC50 (functional) > 30 uM Antagonistic activity against Ionotropic glutamate receptor AMPA induced LDH release in cultured rat cortical neurons after 24 hr 100 uM AMPA ChEMBL. 7562904
IC50 (functional) > 30 uM Antagonistic activity against Ionotropic glutamate receptor kainate induced LDH release in cultured cortical neurons in rat after 24 hr application of 500 uM of kainate ChEMBL. 7562904
IC50 (binding) > 30 uM Inhibition of Ionotropic glutamate receptor AMPA induced depolarization in rat cortical wedge by application of 10 uM of AMPA ChEMBL. 7562904
IC50 (binding) > 100 uM Binding affinity was determined against ionotropic glutamate receptor AMPA in rat brain synaptic membranes using [3H]-AMPA as radioligand ChEMBL. 7562904
IC50 (binding) > 100 uM Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]-Glycine as radioligand ChEMBL. 7562904
IC50 (binding) > 100 uM Binding affinity was determined against ionotropic glutamate receptor AMPA in rat brain synaptic membranes using [3H]-AMPA as radioligand ChEMBL. 7562904
IC50 (binding) > 100 uM Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]-Glycine as radioligand ChEMBL. 7562904

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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