Detailed information for compound 1156230

Basic information

Technical information
  • TDR Targets ID: 1156230
  • Name: N-[1-[(3,5-dimethoxyphenyl)methyl]-2-methylqu inolin-1-ium-4-yl]-N'-(2-methylquinolin-4-yl) decane-1,10-diamine
  • MW: 605.832 | Formula: C39H49N4O2+
  • H donors: 2 H acceptors: 1 LogP: 10.19 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OC)cc(c1)C[n+]1c(C)cc(c2c1cccc2)NCCCCCCCCCCNc1cc(C)nc2c1cccc2
  • InChi: 1S/C39H48N4O2/c1-29-23-37(34-17-11-13-19-36(34)42-29)40-21-15-9-7-5-6-8-10-16-22-41-38-24-30(2)43(39-20-14-12-18-35(38)39)28-31-25-32(44-3)27-33(26-31)45-4/h11-14,17-20,23-27H,5-10,15-16,21-22,28H2,1-4H3,(H,40,42)/p+1
  • InChiKey: GDERYWIOGUTQMC-UHFFFAOYSA-O  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-[(3,5-dimethoxyphenyl)methyl]-2-methyl-quinolin-1-ium-4-yl]-N'-(2-methyl-4-quinolyl)decane-1,10-diamine
  • N-[1-[(3,5-dimethoxyphenyl)methyl]-2-methyl-4-quinolin-1-iumyl]-N'-(2-methyl-4-quinolyl)decane-1,10-diamine
  • [1-(3,5-dimethoxybenzyl)-2-methyl-quinolin-1-ium-4-yl]-[10-[(2-methyl-4-quinolyl)amino]decyl]amine
  • N-[1-[(3,5-dimethoxyphenyl)methyl]-2-methyl-quinolin-1-ium-4-yl]-N'-(2-methylquinolin-4-yl)decane-1,10-diamine

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
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0271 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0271 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0271 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0271 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.3488 0.4002
Loa Loa (eye worm) hypothetical protein 0.003 0.0749 0.0859
Brugia malayi Cytochrome P450 family protein 0.0016 0.0123 0.0141
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.3488 0.4478
Schistosoma mansoni calcium-activated potassium channel 0.0181 0.738 0.9476
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0271 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0749 0.0961
Trypanosoma brucei unspecified product 0.0019 0.0271 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0749 0.0961
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0271 0.0348
Leishmania major DNA polymerase kappa, putative 0.0019 0.0271 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.3182 0.3651
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0271 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0271 0.0348
Schistosoma mansoni calcium-activated potassium channel 0.019 0.7789 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.3488 0.4478
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0123 0.0141
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0123 0.0141
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0749 0.0961
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.8715 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.07 0.0898
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0749 0.0961
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.3488 0.4478
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0271 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0271 0.0311
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Echinococcus granulosus dna polymerase kappa 0.0019 0.0271 0.0348
Plasmodium vivax SET domain protein, putative 0.003 0.0749 0.5
Brugia malayi Pre-SET motif family protein 0.003 0.0749 0.0859
Schistosoma mansoni DNA polymerase eta 0.0019 0.0271 0.0348
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0271 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0271 0.0311
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0749 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.3488 0.4478
Giardia lamblia DINP protein human, muc B family 0.0019 0.0271 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0749 0.0961
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0271 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.3488 0.4478
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.3488 0.4478
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0271 1
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0123 0.0141
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0271 0.0311
Onchocerca volvulus 0.003 0.0749 0.0749
Echinococcus multilocularis small conductance calcium activated potassium 0.019 0.7789 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0271 0.0348
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0271 1
Echinococcus granulosus small conductance calcium activated potassium 0.019 0.7789 1
Echinococcus multilocularis dna polymerase eta 0.0019 0.0271 0.0348
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0271 1
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0749 0.0961
Loa Loa (eye worm) hypothetical protein 0.019 0.7789 0.8937
Brugia malayi Pre-SET motif family protein 0.0211 0.8715 1
Leishmania major DNA polymerase eta, putative 0.0019 0.0271 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0271 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.3613 0.4146
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0271 0.0348
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.3488 0.4478
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Trypanosoma brucei cytochrome P450, putative 0.0016 0.0123 0.4421
Trichomonas vaginalis set domain proteins, putative 0.024 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0271 1
Brugia malayi Cytochrome P450 family protein 0.0016 0.0123 0.0141
Echinococcus granulosus dna polymerase eta 0.0019 0.0271 0.0348
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0271 0.0348
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.3488 0.4002
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0271 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0749 0.0961
Loa Loa (eye worm) hypothetical protein 0.0019 0.0271 0.0311
Schistosoma mansoni hypothetical protein 0.019 0.7789 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0271 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.75 uM SKCa-blocking activity of the compound was determined by its ability to inhibit after hyperpolarization (AHP) 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

No literature references available for this target.

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