Detailed information for compound 204868

Basic information

Technical information
  • TDR Targets ID: 204868
  • Name: N-methyl-1-[10-[4-(N-methylanilino)quinolin-1 -ium-1-yl]decyl]-N-phenylquinolin-1-ium-4-ami ne
  • MW: 608.857 | Formula: C42H48N4++
  • H donors: 0 H acceptors: 0 LogP: 11.24 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(c1cc[n+](c2c1cccc2)CCCCCCCCCC[n+]1ccc(c2c1cccc2)N(c1ccccc1)C)c1ccccc1
  • InChi: 1S/C42H48N4/c1-43(35-21-11-9-12-22-35)39-29-33-45(41-27-17-15-25-37(39)41)31-19-7-5-3-4-6-8-20-32-46-34-30-40(38-26-16-18-28-42(38)46)44(2)36-23-13-10-14-24-36/h9-18,21-30,33-34H,3-8,19-20,31-32H2,1-2H3/q+2
  • InChiKey: RGECDIAIGKAVGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-methyl-1-[10-[4-(N-methylanilino)quinolin-1-ium-1-yl]decyl]-N-phenyl-quinolin-1-ium-4-amine
  • N-methyl-1-[10-[4-(N-methylanilino)-1-quinolin-1-iumyl]decyl]-N-phenyl-4-quinolin-1-iumamine
  • N-methyl-1-[10-[4-[methyl(phenyl)amino]quinolin-1-ium-1-yl]decyl]-N-phenyl-quinolin-1-ium-4-amine
  • methyl-[1-[10-[4-(N-methylanilino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]-phenyl-amine
  • N-methyl-1-[10-[4-(methyl-phenylamino)quinolin-1-ium-1-yl]decyl]-N-phenylquinolin-1-ium-4-amine
  • N-methyl-1-[10-[4-(methyl-phenyl-amino)quinolin-1-ium-1-yl]decyl]-N-phenyl-quinolin-1-ium-4-amine
  • N-methyl-1-[10-[4-(methyl-phenylamino)-1-quinolin-1-iumyl]decyl]-N-phenyl-4-quinolin-1-iumamine
  • methyl-[1-[10-[4-(methyl-phenyl-amino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]-phenyl-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
Schistosoma mansoni hypothetical protein 0.019 1 1
Schistosoma mansoni calcium-activated potassium channel 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.019 1 1
Echinococcus multilocularis small conductance calcium activated potassium 0.019 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EMR (functional) = 1.7 Equieffective molar ratio(EMR) of the compound to that of the dequalinium, causing 50% inhibition of AHP(action potential). ChEMBL. 7658440
IC50 (functional) = 1.4 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) = 1.4 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.

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