TDR Targets

Basic information

Technical information

TDR Targets ID: 215038
Name: N,N'-bis[1-[(3,5-dimethoxyphenyl)methyl]-2-me thylquinolin-1-ium-4-yl]decane-1,10-diamine
MW: 757.014 | Formula: C48H60N4O4++
H donors: 2 H acceptors: 0 LogP: 11.85 Rotable bonds: 21
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(cc(c1)OC)C[n+]1c(C)cc(c2c1cccc2)NCCCCCCCCCCNc1cc(C)[n+](c2c1cccc2)Cc1cc(OC)cc(c1)OC
InChi: 1S/C48H58N4O4/c1-35-25-45(43-19-13-15-21-47(43)51(35)33-37-27-39(53-3)31-40(28-37)54-4)49-23-17-11-9-7-8-10-12-18-24-50-46-26-36(2)52(48-22-16-14-20-44(46)48)34-38-29-41(55-5)32-42(30-38)56-6/h13-16,19-22,25-32H,7-12,17-18,23-24,33-34H2,1-6H3/p+2
InChiKey: QFQGHXHFZFJLBQ-UHFFFAOYSA-P

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

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

Ranking Plot

Putative Targets List

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

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.7 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)	= 1.7 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)	= 2.1	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

PubChem: 10510220

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.

Detailed information for compound 215038