Detailed information for compound 213192

Basic information

Technical information
  • TDR Targets ID: 213192
  • Name: N,N'-bis(1-benzyl-2-methylquinolin-1-ium-4-yl )dodecane-1,12-diamine
  • MW: 664.964 | Formula: C46H56N4++
  • H donors: 2 H acceptors: 0 LogP: 13.05 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cc(NCCCCCCCCCCCCNc2cc(C)[n+](c3c2cccc3)Cc2ccccc2)c2c([n+]1Cc1ccccc1)cccc2
  • InChi: 1S/C46H54N4/c1-37-33-43(41-27-17-19-29-45(41)49(37)35-39-23-13-11-14-24-39)47-31-21-9-7-5-3-4-6-8-10-22-32-48-44-34-38(2)50(36-40-25-15-12-16-26-40)46-30-20-18-28-42(44)46/h11-20,23-30,33-34H,3-10,21-22,31-32,35-36H2,1-2H3/p+2
  • InChiKey: VOTIKAACBPRPJE-UHFFFAOYSA-P  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N,N'-bis(1-benzyl-2-methyl-quinolin-1-ium-4-yl)dodecane-1,12-diamine
  • N,N'-bis(1-benzyl-2-methyl-4-quinolin-1-iumyl)dodecane-1,12-diamine
  • N,N'-bis[2-methyl-1-(phenylmethyl)quinolin-1-ium-4-yl]dodecane-1,12-diamine
  • (1-benzyl-2-methyl-quinolin-1-ium-4-yl)-[12-[(1-benzyl-2-methyl-quinolin-1-ium-4-yl)amino]dodecyl]amine
  • N,N'-bis[2-methyl-1-(phenylmethyl)-4-quinolin-1-iumyl]dodecane-1,12-diamine
  • [1-(benzyl)-2-methyl-quinolin-1-ium-4-yl]-[12-[[1-(benzyl)-2-methyl-quinolin-1-ium-4-yl]amino]dodecyl]amine

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 multilocularis small conductance calcium activated potassium Small conductance calcium-activated potassium channel   580 aa 475 aa 48.0 %
Echinococcus granulosus 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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1273 0.1535
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0071 0.2124 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3845 0.3845
Echinococcus multilocularis small conductance calcium activated potassium 0.019 0.9603 0.9603
Schistosoma mansoni hypothetical protein 0.0196 1 1
Schistosoma mansoni alpha-glucosidase 0.0146 0.6808 0.6808
Echinococcus granulosus small conductance calcium activated potassium 0.019 0.9603 0.9603
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.008 0.2649 0.5
Schistosoma mansoni calcium-activated potassium channel 0.019 0.9603 0.9603
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1273 0.1325
Echinococcus multilocularis geminin 0.0196 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.008 0.2649 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.8292 0.8635
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.008 0.2649 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.8292 0.8292
Schistosoma mansoni hypothetical protein 0.0042 0.026 0.026
Entamoeba histolytica hypothetical protein 0.0042 0.026 0.0983
Entamoeba histolytica hypothetical protein 0.0042 0.026 0.0983
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.8292 0.8292
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.8292 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0122 0.0147
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.3845 0.3845
Schistosoma mansoni hypothetical protein 0.0196 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.026 0.026
Brugia malayi Inositol-1 0.008 0.2649 0.3195
Loa Loa (eye worm) inositol-1 0.008 0.2649 0.2759
Loa Loa (eye worm) hypothetical protein 0.0095 0.3635 0.3785
Schistosoma mansoni inositol monophosphatase 0.008 0.2649 0.2649
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.008 0.2649 1
Onchocerca volvulus 0.0098 0.3799 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0.9603 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0099 0.3845 0.4637
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.008 0.2649 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1273 0.1535
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.8292 0.8292
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.008 0.2649 1
Schistosoma mansoni inositol monophosphatase 0.008 0.2649 0.2649
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0071 0.2124 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.026 0.0983
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.3845 0.3845
Schistosoma mansoni alpha-glucosidase 0.0146 0.6808 0.6808
Loa Loa (eye worm) hypothetical protein 0.0039 0.0122 0.0127
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3845 0.3845
Entamoeba histolytica myo-inositol monophosphatase, putative 0.008 0.2649 1
Brugia malayi hypothetical protein 0.0042 0.026 0.0314
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.026 0.026
Trichomonas vaginalis myo inositol monophosphatase, putative 0.008 0.2649 1
Entamoeba histolytica hypothetical protein 0.0042 0.026 0.0983
Loa Loa (eye worm) hypothetical protein 0.0058 0.1273 0.1325
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3845 0.3845
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.026 0.026
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.3845 0.3845
Schistosoma mansoni calcium-activated potassium channel 0.0181 0.902 0.902
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0099 0.3845 0.4004
Echinococcus multilocularis inositol monophosphatase 1 0.008 0.2649 0.2649
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.3845 0.3845
Trichomonas vaginalis inositol monophosphatase, putative 0.008 0.2649 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.302 0.3145
Schistosoma mansoni hypothetical protein 0.0039 0.0122 0.0122
Trichomonas vaginalis myo inositol monophosphatase, putative 0.008 0.2649 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.008 0.2649 1
Schistosoma mansoni hypothetical protein 0.019 0.9603 0.9603
Echinococcus granulosus inositol monophosphatase 1 0.008 0.2649 0.2649

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.4 uM SKCa-blocking activity of the compound was determined by its ability to inhibit after hyperpolarization (AHP) in cultured rat sympathetic neurons ChEMBL. 8558503
IC50 (functional) = 2.4 uM SKCa-blocking activity of the compound was determined by its ability to inhibit after hyperpolarization (AHP) in cultured rat sympathetic neurons ChEMBL. 8558503
Ratio (functional) = 4 Equieffective molar ratio of compound to inhibit hyperpolarization in cultured rat sympathetic neurons ChEMBL. 8558503

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.