Detailed information for compound 447573

Basic information

Technical information
  • TDR Targets ID: 447573
  • Name: 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)p entyl]phenyl]pentyl]-2-methylpyridin-1-ium tr ibromide
  • MW: 804.578 | Formula: C39H54Br3N3
  • H donors: 0 H acceptors: 0 LogP: 12.65 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cccc[n+]1CCCCCc1cc(CCCCC[n+]2ccccc2C)cc(c1)CCCCC[n+]1ccccc1C.[Br-].[Br-].[Br-]
  • InChi: 1S/C39H54N3.3BrH/c1-34-19-10-16-28-40(34)25-13-4-7-22-37-31-38(23-8-5-14-26-41-29-17-11-20-35(41)2)33-39(32-37)24-9-6-15-27-42-30-18-12-21-36(42)3;;;/h10-12,16-21,28-33H,4-9,13-15,22-27H2,1-3H3;3*1H/q+3;;;/p-3
  • InChiKey: KNJHUMUXZCTELT-UHFFFAOYSA-K  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-[3,5-bis[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-2-methyl-pyridin-1-ium tribromide
  • 1-[5-[3,5-bis[5-(2-methyl-1-pyridin-1-iumyl)pentyl]phenyl]pentyl]-2-methylpyridin-1-ium tribromide

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 protein farnesyltransferase alpha subunit 0.3171 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.3171 1 1
Giardia lamblia Rab geranylgeranyltransferase 0.3171 1 1
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0944 0.1822 0.1822
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.3171 1 1
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0944 0.1822 0.1822
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0944 0.1822 0.1822
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1653 0.4424 0.4424
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0944 0.1822 0.4119
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0944 0.1822 0.4119
Toxoplasma gondii hypothetical protein 0.2226 0.6531 1
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0944 0.1822 0.1822
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0944 0.1822 0.4119
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.3171 1 1
Giardia lamblia Prenyltransferase 0.1653 0.4424 0.4424
Trypanosoma cruzi protein farnesyltransferase, putative 0.1653 0.4424 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0944 0.1822 0.1822
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1653 0.4424 0.4424
Trypanosoma brucei lanosterol synthase 0.0815 0.1347 0.3046
Schistosoma mansoni protein farnesyltransferase subunit beta 0.1653 0.4424 0.4424
Leishmania major farnesyltransferase beta subunit 0.1653 0.4424 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1653 0.4424 0.4424
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0944 0.1822 0.4119
Plasmodium falciparum protein farnesyltransferase subunit beta 0.1653 0.4424 0.4424
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.3171 1 1
Loa Loa (eye worm) hypothetical protein 0.3171 1 1
Plasmodium vivax farnesyltransferase beta subunit, putative 0.1653 0.4424 0.4424
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.3171 1 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.1653 0.4424 0.4424
Plasmodium vivax prenyltransferase alpha subunit, putative 0.3171 1 1
Plasmodium vivax conserved Plasmodium protein, unknown function 0.1204 0.2777 0.2777
Trypanosoma brucei protein farnesyltransferase beta subunit 0.1653 0.4424 1
Onchocerca volvulus 0.0944 0.1822 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.2226 0.6531 0.6531
Giardia lamblia Rab geranylgeranyltransferase 0.0944 0.1822 0.1822
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0944 0.1822 0.4119
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.1653 0.4424 0.6773
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.3171 1 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.1653 0.4424 0.4424
Trypanosoma cruzi protein farnesyltransferase, putative 0.1653 0.4424 1
Trypanosoma cruzi hypothetical protein, conserved 0.0944 0.1822 0.4119
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0815 0.1347 0.5
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0944 0.1822 0.1822
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0944 0.1822 0.1822
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0944 0.1822 0.4119
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.3171 1 1
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0944 0.1822 0.4119
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.3171 1 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1653 0.4424 0.4424
Trypanosoma cruzi hypothetical protein, conserved 0.0944 0.1822 0.4119
Trypanosoma brucei hypothetical protein, conserved 0.0944 0.1822 0.4119
Echinococcus granulosus protein farnesyltransferase subunit beta 0.1653 0.4424 0.4424
Trypanosoma cruzi lanosterol synthase, putative 0.0815 0.1347 0.3046
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.1653 0.4424 0.4424
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0944 0.1822 0.1822
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0944 0.1822 0.1822
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0944 0.1822 0.1822
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.1653 0.4424 0.4424
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.1653 0.4424 0.4424
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0944 0.1822 0.1822
Trypanosoma cruzi lanosterol synthase, putative 0.0815 0.1347 0.3046
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.1653 0.4424 0.4424
Toxoplasma gondii hypothetical protein 0.0944 0.1822 0.2789

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Displacement of [3H]MLA from alpha7 nAChR in rat brain membrane at 100 uM ChEMBL. 17977723
Inhibition (binding) = 0 % Displacement of [3H]MLA from alpha7 nAChR in rat brain membrane at 100 uM ChEMBL. 17977723
Inhibition (binding) = 8.6 % Displacement of [3H]NIC from alpha4beta2 nAChR in rat brain membrane at 100 uM ChEMBL. 17977723
Inhibition (binding) = 8.6 % Displacement of [3H]NIC from alpha4beta2 nAChR in rat brain membrane at 100 uM ChEMBL. 17977723
Inhibition (functional) = 27 % Antagonist activity at nAChR in rat striatal slices assessed as inhibition of nicotine-evoked [3H]dopamine release at 100 uM ChEMBL. 17977723

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.

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