Detailed information for compound 226395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 200.28 | Formula: C13H16N2
  • H donors: 0 H acceptors: 1 LogP: 1.49 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ncc2c(c1)CC13C2N(CCC1)CC3
  • InChi: 1S/C13H16N2/c1-3-13-4-7-15(6-1)12(13)11-9-14-5-2-10(11)8-13/h2,5,9,12H,1,3-4,6-8H2
  • InChiKey: BQOVQMWONDUCCT-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
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0052 0.0285 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0088 0.138 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0052 0.0285 0.5
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0074 0.0942 0.5325
Leishmania major farnesyltransferase beta subunit 0.0052 0.0285 0.0474
Echinococcus granulosus Squalene phytoene synthase 0.0074 0.0942 1
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0364 1 0.5
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0052 0.0285 0.5
Schistosoma mansoni hypothetical protein 0.0074 0.0942 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0052 0.0285 0.5
Leishmania major squalene synthase, putative 0.0236 0.6003 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0052 0.0285 0.5
Trypanosoma cruzi phytoene synthase, putative 0.0074 0.0942 0.115
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0052 0.0285 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0364 1 0.5
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0052 0.0285 0.5
Trypanosoma brucei lanosterol synthase 0.0058 0.0443 0.0278
Trypanosoma cruzi lanosterol synthase, putative 0.0058 0.0443 0.0278
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0364 1 1
Giardia lamblia Prenyltransferase 0.0052 0.0285 0.5
Trypanosoma cruzi squalene synthase, putative 0.0236 0.6003 1
Trypanosoma cruzi lanosterol synthase, putative 0.0058 0.0443 0.0278
Leishmania major hypothetical protein, conserved 0.0074 0.0942 0.1569
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0364 1 1
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0074 0.0942 0.5
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0052 0.0285 0.5
Trypanosoma brucei squalene synthase, putative 0.0236 0.6003 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0942 1
Echinococcus multilocularis Squalene phytoene synthase 0.0074 0.0942 1
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0364 1 1
Trypanosoma cruzi squalene synthase, putative 0.0236 0.6003 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0364 1 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0364 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 318 nM Displacement of [3H]-cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain ChEMBL. 12190326
Ki (binding) = 318 nM Displacement of [3H]-cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain ChEMBL. 12190326
Ki (binding) = 1040 nM Displacement of [3H]-cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain ChEMBL. 12190326
Ki (binding) = 1040 nM Displacement of [3H]-cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain ChEMBL. 12190326

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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