Detailed information for compound 289074

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 289.17 | Formula: C14H13BrN2
  • H donors: 0 H acceptors: 1 LogP: 3.53 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(nc1)N1CCc2c(C1)cccc2
  • InChi: 1S/C14H13BrN2/c15-13-5-6-14(16-9-13)17-8-7-11-3-1-2-4-12(11)10-17/h1-6,9H,7-8,10H2
  • InChiKey: GNLAIRZHEAKECW-UHFFFAOYSA-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
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3A Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl-D-aspartate 3B References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nmda type glutamate receptor 0.0134 0.2402 0.2402
Schistosoma mansoni glutamate receptor NMDA 0.0205 0.7363 0.7264
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.011 0.0686 0.0686
Loa Loa (eye worm) hypothetical protein 0.0242 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.011 0.0686 0.0686
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.011 0.0686 0.0686
Echinococcus granulosus acetylcholinesterase 0.0242 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0242 1 1
Brugia malayi Carboxylesterase family protein 0.0242 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.011 0.0686 0.0686
Loa Loa (eye worm) carboxylesterase 0.0242 1 1
Echinococcus multilocularis glutamate receptor 2 0.0105 0.0364 0.0364
Echinococcus multilocularis glutamate receptor 2 0.011 0.0686 0.0686
Echinococcus granulosus glutamate receptor 2 0.011 0.0686 0.0686
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0242 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0105 0.0364 0.0364
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0105 0.0364 0.0364
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.011 0.0686 0.0686
Echinococcus granulosus acetylcholinesterase 0.0242 1 1
Loa Loa (eye worm) hypothetical protein 0.0242 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.011 0.0686 0.0686
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.011 0.0686 0.0686
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.011 0.0686 0.0686
Echinococcus multilocularis acetylcholinesterase 0.0242 1 1
Echinococcus granulosus carboxylesterase 5A 0.0242 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0242 1 1
Echinococcus multilocularis acetylcholinesterase 0.0242 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0134 0.2402 0.2402

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) nM Displacement of [3H]-prazosin from alpha-1 adrenergic receptor ChEMBL. 12617901
Ki (binding) nM Displacement of [3H]-pirenzepine M1 receptor ChEMBL. 12617901
Ki (binding) 0 nM Displacement of [3H]-prazosin from alpha-1 adrenergic receptor ChEMBL. 12617901
Ki (binding) 0 nM Displacement of [3H]-pirenzepine M1 receptor ChEMBL. 12617901
Ki (binding) = 7500 nM Binding affinity against NMDA receptor by displacement of [3H]-Ro-25-6981 ChEMBL. 12617901
Ki (binding) = 7500 nM Binding affinity against NMDA receptor by displacement of [3H]-Ro-25-6981 ChEMBL. 12617901
pKa = 3 Dissociation constant (pKa) ChEMBL. 12617901

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.