Detailed information for compound 1804564

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 260.333 | Formula: C18H16N2
  • H donors: 0 H acceptors: 1 LogP: 3.31 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)/C=C/C=C/1\CCN=C1c1cccnc1
  • InChi: 1S/C18H16N2/c1-2-6-15(7-3-1)8-4-9-16-11-13-20-18(16)17-10-5-12-19-14-17/h1-10,12,14H,11,13H2/b8-4+,16-9+
  • InChiKey: NDUABLOLCNWROE-SDQFYIDFSA-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
Periplaneta americana Nicotinic acetylcholine receptor alpha8 subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus acetylcholine receptor subunit beta 1 Nicotinic acetylcholine receptor alpha8 subunit   538 aa 528 aa 35.4 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Nicotinic acetylcholine receptor alpha8 subunit   538 aa 539 aa 40.8 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Nicotinic acetylcholine receptor alpha8 subunit   538 aa 485 aa 25.6 %
Echinococcus multilocularis acetylcholine receptor subunit beta 1 Nicotinic acetylcholine receptor alpha8 subunit   538 aa 531 aa 35.8 %
Schistosoma mansoni nAChR subunit Nicotinic acetylcholine receptor alpha8 subunit   538 aa 547 aa 26.0 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Nicotinic acetylcholine receptor alpha8 subunit   538 aa 502 aa 23.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0101 0.1342 0.1342
Schistosoma mansoni thymidine kinase 0.0306 1 1
Trypanosoma brucei thymidine kinase 0.0244 0.7361 0.5
Echinococcus multilocularis thymidine kinase 0.0306 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0101 0.1342 0.1342
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.7361 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0101 0.1342 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0101 0.1342 0.1342
Trypanosoma cruzi thymidine kinase, putative 0.0244 0.7361 0.5
Trypanosoma cruzi thymidine kinase, putative 0.0244 0.7361 0.5
Echinococcus multilocularis transfer RNA-Ile 0.0306 1 1
Leishmania major thymidine kinase, putative 0.0244 0.7361 0.5
Echinococcus multilocularis thymidine kinase 0.0306 1 1
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0306 1 1
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.7361 1
Onchocerca volvulus Putative nachr subunit 0.0101 0.1342 0.5
Entamoeba histolytica thymidine kinase, putative 0.0244 0.7361 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0101 0.1342 0.1342
Echinococcus granulosus thymidine kinase 0.0306 1 1
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0101 0.1342 0.1342
Loa Loa (eye worm) hypothetical protein 0.0101 0.1342 1
Giardia lamblia Thymidine kinase 0.0244 0.7361 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0101 0.1342 0.1342
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.7361 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0101 0.1342 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.52 uM Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method ChEMBL. No reference

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

No literature references available for this target.

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