Detailed information for compound 326787

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 250.338 | Formula: C17H18N2+
  • H donors: 1 H acceptors: 1 LogP: 3.03 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=CC2CC(C1)C1=C(C2)[N+]=c2c(=C1N)cccc2
  • InChi: 1S/C17H18N2/c1-10-6-11-8-12(7-10)16-15(9-11)19-14-5-3-2-4-13(14)17(16)18/h2-6,11-12H,7-9H2,1H3,(H2,18,19)/p+1
  • InChiKey: NQPUWKFWGHITSP-UHFFFAOYSA-O  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni glutamate receptor NMDA 0.0543 0.264 0.264
Schistosoma mansoni ATP-binding cassette transporter 0.0543 0.264 0.264
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0365 0.1248 0.1248
Echinococcus multilocularis glutamate receptor 2 0.0832 0.4898 0.4898
Echinococcus granulosus glutamate receptor 2 0.0626 0.3287 0.3287
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0274 0.0532 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0219 0.0104 0.0104
Echinococcus granulosus nmda type glutamate receptor 0.048 0.2143 0.2143
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0639 0.3391 0.3391
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0817 0.4781 0.4781
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0817 0.4781 0.4781
Schistosoma mansoni glutamate receptor kainate 0.0703 0.3887 0.3887
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0543 0.264 0.264
Echinococcus multilocularis serotonin receptor 0.1484 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0274 0.0532 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0543 0.264 0.2562
Schistosoma mansoni biogenic amine (5HT) receptor 0.1484 1 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0832 0.4898 0.4898
Echinococcus multilocularis nmda type glutamate receptor 0.048 0.2143 0.2143
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0817 0.4781 0.4781
Chlamydia trachomatis glutamine binding protein 0.0274 0.0532 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0219 0.0104 0.0104
Echinococcus granulosus Solute carrier family 22 5 0.1155 0.7431 0.7431
Loa Loa (eye worm) hypothetical protein 0.1484 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0657 0.3533 0.3533
Echinococcus multilocularis glutamate receptor subunit protein glur 0.038 0.1365 0.1365
Echinococcus multilocularis serotonin receptor 0.1484 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0817 0.4781 0.4781
Loa Loa (eye worm) hypothetical protein 0.1484 1 1
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0365 0.1248 0.1248
Echinococcus granulosus glutamate receptor 2 0.0832 0.4898 0.4898
Echinococcus multilocularis NMDA receptor 0.0365 0.1248 0.1248
Brugia malayi Glutamate receptor 1 precursor 0.0718 0.4004 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0365 0.1248 0.1248
Schistosoma mansoni glutamate receptor kainate 0.0543 0.264 0.264
Echinococcus granulosus glutamate receptor subunit protein glur 0.038 0.1365 0.1365
Schistosoma mansoni glutamate receptor AMPA 0.0543 0.264 0.264
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0274 0.0532 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0543 0.264 0.264
Brugia malayi Glutamate receptor 2 precursor 0.0718 0.4004 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0832 0.4898 0.4898
Loa Loa (eye worm) glutamate receptor 1 0.0718 0.4004 0.3941
Echinococcus multilocularis glutamate receptor 2 0.0718 0.4004 0.4004
Echinococcus granulosus glutamate NMDA receptor subunit 0.0543 0.264 0.264
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0817 0.4781 0.4781
Schistosoma mansoni glutamate receptor kainate 0.0703 0.3887 0.3887
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0274 0.0532 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0274 0.0532 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0817 0.4781 0.4781
Echinococcus multilocularis glutamate receptor 2 0.0626 0.3287 0.3287

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 65 nM Inhibition of bovine erythrocyte AChE ChEMBL. 17154513
Log IC50 (binding) = 7.33 In vitro inhibitory activity against bovine acetylcholinesterase ChEMBL. 15317459

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

2 literature references were collected for this gene.

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