Detailed information for compound 205791

Basic information

Technical information
  • TDR Targets ID: 205791
  • Name: N-benzyl-1-[10-[4-(benzylamino)quinolin-1-ium -1-yl]decyl]quinolin-1-ium-4-amine
  • MW: 608.857 | Formula: C42H48N4++
  • H donors: 2 H acceptors: 0 LogP: 10.83 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: C(CCCC[n+]1ccc(c2c1cccc2)NCc1ccccc1)CCCCC[n+]1ccc(c2c1cccc2)NCc1ccccc1
  • InChi: 1S/C42H46N4/c1(3-5-17-29-45-31-27-39(37-23-13-15-25-41(37)45)43-33-35-19-9-7-10-20-35)2-4-6-18-30-46-32-28-40(38-24-14-16-26-42(38)46)44-34-36-21-11-8-12-22-36/h7-16,19-28,31-32H,1-6,17-18,29-30,33-34H2/p+2
  • InChiKey: VCGTYQILGQPBTQ-UHFFFAOYSA-P  


Substructure search Similarity search

Network

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Synonyms

  • N-benzyl-1-[10-[4-(benzylamino)-1-quinolin-1-iumyl]decyl]-4-quinolin-1-iumamine
  • N-(phenylmethyl)-1-[10-[4-(phenylmethylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-amine
  • benzyl-[1-[10-[4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]amine
  • N-(phenylmethyl)-1-[10-[4-(phenylmethylamino)-1-quinolin-1-iumyl]decyl]-4-quinolin-1-iumamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Small conductance calcium-activated potassium channel 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus small conductance calcium activated potassium Small conductance calcium-activated potassium channel   580 aa 475 aa 48.0 %
Echinococcus multilocularis small conductance calcium activated potassium Small conductance calcium-activated potassium channel   580 aa 475 aa 48.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni purine nucleoside phosphorylase 0.0326 0.104 0.0681
Echinococcus granulosus purine nucleoside phosphorylase 0.0326 0.104 0.064
Echinococcus multilocularis purine nucleoside phosphorylase 0.0326 0.104 0.064
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0326 0.104 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0326 0.104 0.5
Loa Loa (eye worm) uridine phosphorylase 0.2316 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0.0427 0.0427
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0326 0.104 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.0326 0.104 0.5
Echinococcus multilocularis uridine phosphorylase 1 0.2316 1 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0326 0.104 0.104
Treponema pallidum uridine phosphorylase (udp) 0.0326 0.104 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0326 0.104 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0326 0.104 0.064
Echinococcus granulosus uridine phosphorylase 1 0.2316 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0326 0.104 0.5
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0326 0.104 0.5
Treponema pallidum pfs protein (pfs) 0.0326 0.104 0.5
Schistosoma mansoni uridine phosphorylase 0.2316 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0326 0.104 0.064
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0326 0.104 0.064
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0326 0.104 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0326 0.104 0.064
Leishmania major methylthioadenosine phosphorylase, putative 0.0326 0.104 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0326 0.104 0.5
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0326 0.104 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0326 0.104 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0326 0.104 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0326 0.104 0.064
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0326 0.104 0.5
Giardia lamblia UPL-1 0.0326 0.104 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0326 0.104 0.064
Entamoeba histolytica hypothetical protein 0.0326 0.104 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0326 0.104 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0326 0.104 0.0681
Mycobacterium leprae probable uridine phosphorylase 0.2316 1 1
Chlamydia trachomatis AMP nucleosidase 0.0326 0.104 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0326 0.104 0.064
Leishmania major nucleoside phosphorylase-like protein 0.0326 0.104 0.5
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0326 0.104 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0326 0.104 0.064
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Schistosoma mansoni hypothetical protein 0.019 0.0427 0.0043
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Echinococcus granulosus methylthioadenosine phosphorylase 0.0326 0.104 0.064
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0326 0.104 0.5
Toxoplasma gondii phosphorylase family protein 0.0326 0.104 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0326 0.104 0.064
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0326 0.104 0.5
Toxoplasma gondii phosphorylase family protein 0.0326 0.104 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0326 0.104 0.064
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0326 0.104 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0326 0.104 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0326 0.104 0.5
Schistosoma mansoni uridine phosphorylase 0.2316 1 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0326 0.104 0.5
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0326 0.104 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.0326 0.104 0.5
Schistosoma mansoni calcium-activated potassium channel 0.019 0.0427 0.0043
Echinococcus multilocularis purine nucleoside phosphorylase 0.0326 0.104 0.064
Echinococcus granulosus purine nucleoside phosphorylase 0.0326 0.104 0.064
Mycobacterium tuberculosis Conserved hypothetical protein 0.0326 0.104 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0326 0.104 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0326 0.104 0.0681
Schistosoma mansoni purine nucleoside phosphorylase 0.0326 0.104 0.0681
Trypanosoma brucei uridine phosphorylase 0.0326 0.104 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0326 0.104 0.0681
Echinococcus multilocularis purine nucleoside phosphorylase 0.0326 0.104 0.064

Activities

Activity type Activity value Assay description Source Reference
EMR (functional) = 0.7 Equieffective molar ratio(EMR) of the compound to that of the dequalinium, causing 50% inhibition of AHP(action potential). ChEMBL. 7658440
IC50 (functional) = 0.52 uM The SKCa-blocking action was assessed by its ability to inhibit the after hyperpolarization (AHP) in cultured rat sympathetic neurones ChEMBL. 7658440
IC50 (functional) = 0.52 uM The SKCa-blocking action was assessed by its ability to inhibit the after hyperpolarization (AHP) in cultured rat sympathetic neurones ChEMBL. 7658440

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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