Detailed information for compound 412564

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.447 | Formula: C19H24N8
  • H donors: 3 H acceptors: 3 LogP: 3.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/N=C(/NN1CCC(CC1)CNc1ncccn1)\NCc1ccccc1
  • InChi: 1S/C19H24N8/c20-15-25-19(24-13-16-5-2-1-3-6-16)26-27-11-7-17(8-12-27)14-23-18-21-9-4-10-22-18/h1-6,9-10,17H,7-8,11-14H2,(H,21,22,23)(H2,24,25,26)
  • InChiKey: ZDRPBJDDRMAOKL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 2B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
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 multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0033 0.0033
Giardia lamblia Kinesin-5 0.0185 0.1148 0.5
Schistosoma mansoni kinesin eg-5 0.0185 0.1148 0.1323
Schistosoma mansoni glutamate receptor NMDA 0.0029 0.0033 0.0038
Echinococcus granulosus glutamate NMDA receptor subunit 0.0091 0.0477 0.0446
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0033 0.0033
Echinococcus multilocularis kinesin family 1 0.1421 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0091 0.0477 0.055
Plasmodium falciparum kinesin-5 0.0185 0.1148 0.5
Plasmodium vivax kinesin-5 0.0185 0.1148 0.5
Schistosoma mansoni hypothetical protein 0.1236 0.8678 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0185 0.1148 1
Entamoeba histolytica kinesin, putative 0.0185 0.1148 0.5
Brugia malayi Kinesin motor domain containing protein 0.0185 0.1148 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0091 0.0477 0.0477
Toxoplasma gondii kinesin motor domain-containing protein 0.0185 0.1148 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0029 0.0033 0.0033
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0033 0.0033
Echinococcus multilocularis glutamate receptor 2 0.0029 0.0033 0.0033

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) > 10000 nM Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells ChEMBL. 17249648
Activity (binding) > 10000 nM Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells ChEMBL. 17249648
Ki (binding) = 3100 nM Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells ChEMBL. 17249648
Ki (binding) = 3100 nM Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells ChEMBL. 17249648

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.