TDR Targets

Basic information

Technical information

TDR Targets ID: 205320
Name: 1-[10-[7-amino-4-(benzylamino)quinolin-1-ium- 1-yl]decyl]-4-N-benzylquinolin-1-ium-4,7-diam ine
MW: 638.887 | Formula: C42H50N6++
H donors: 4 H acceptors: 0 LogP: 9.47 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: Nc1ccc2c(c1)[n+](CCCCCCCCCC[n+]1ccc(c3c1cc(N)cc3)NCc1ccccc1)ccc2NCc1ccccc1
InChi: 1S/C42H48N6/c43-35-19-21-37-39(45-31-33-15-9-7-10-16-33)23-27-47(41(37)29-35)25-13-5-3-1-2-4-6-14-26-48-28-24-40(38-22-20-36(44)30-42(38)48)46-32-34-17-11-8-12-18-34/h7-12,15-24,27-30H,1-6,13-14,25-26,31-32H2,(H4,43,44,45,46)/p+2
InChiKey: XGTJACIIAXGPCO-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

1-[10-[7-amino-4-(benzylamino)quinolin-1-ium-1-yl]decyl]-N4-benzyl-quinolin-1-ium-4,7-diamine
1-[10-[7-amino-4-(benzylamino)-1-quinolin-1-iumyl]decyl]-N4-benzylquinolin-1-ium-4,7-diamine
1-[10-[7-azanyl-4-(phenylmethylamino)quinolin-1-ium-1-yl]decyl]-N4-(phenylmethyl)quinolin-1-ium-4,7-diamine
[7-amino-1-[10-[7-amino-4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]-benzyl-amine
1-[10-[7-amino-4-(phenylmethylamino)quinolin-1-ium-1-yl]decyl]-N-(phenylmethyl)quinolin-1-ium-4,7-diamine
1-[10-[7-amino-4-(phenylmethylamino)-1-quinolin-1-iumyl]decyl]-N-(phenylmethyl)quinolin-1-ium-4,7-diamine
[7-amino-1-[10-[7-amino-4-(benzylamino)quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]-(benzyl)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 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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0268	0.034
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0826	0.0826
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0826	0.1048
Brugia malayi	hypothetical protein	0.0025	0.0268	0.1866
Echinococcus multilocularis	geminin	0.0167	0.6819	0.8652
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.1438	0.1824
Mycobacterium ulcerans	lipase LipD	0.0037	0.0826	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.1438	1
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0826	0.0826
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0826	0.5745
Loa Loa (eye worm)	hypothetical protein	0.0095	0.3514	0.4459
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0826	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.1438	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0826	0.1048
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0826	1
Onchocerca volvulus		0.0037	0.0826	0.5
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0826	0.0826
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.1438	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0826	0.0826
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.1438	1
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0826	0.5745
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0268	0.1866
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0826	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.1438	1
Echinococcus granulosus	small conductance calcium activated potassium	0.019	0.7882	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.1438	1
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0826	0.5
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0	0.5
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.1438	0.1824
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0826	0.5745
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0826	0.1048
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0826	0.1048
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0826	0.0826
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.1438	1
Trichomonas vaginalis	esterase, putative	0.0037	0.0826	0.5745
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0826	0.0826
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.1438	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0826	0.5745
Schistosoma mansoni	hypothetical protein	0.019	0.7882	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.1438	0.1824
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0826	0.0826
Brugia malayi	beta-lactamase family protein	0.0037	0.0826	0.5745
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.1438	0.1824
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.1438	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.1438	0.1824
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0826	0.5745
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0826	0.1048
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0826	0.5745
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.1438	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.1438	1
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0826	0.0826
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0826	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.1438	1
Onchocerca volvulus		0.0037	0.0826	0.5
Echinococcus granulosus	geminin	0.0167	0.6819	0.8652
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0268	0.1866
Toxoplasma gondii	ABC1 family protein	0.0037	0.0826	0.4768
Brugia malayi	beta-lactamase	0.0037	0.0826	0.5745
Onchocerca volvulus		0.0037	0.0826	0.5
Trypanosoma brucei	protein kinase, putative	0.005	0.1438	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0826	0.1048
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0826	0.0826
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0826	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.3064	0.3887
Schistosoma mansoni	hypothetical protein	0.0167	0.6819	0.8652
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0826	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0826	0.1048
Brugia malayi	beta-lactamase family protein	0.0037	0.0826	0.5745
Schistosoma mansoni	calcium-activated potassium channel	0.019	0.7882	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0826	0.1048
Leishmania major	hypothetical protein, conserved	0.0037	0.0826	0.5745
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0826	0.0826
Echinococcus multilocularis	small conductance calcium activated potassium	0.019	0.7882	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0826	0.5745
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0826	0.1048
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0826	0.1048
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.1438	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0268	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0181	0.7455	0.9458
Loa Loa (eye worm)	hypothetical protein	0.019	0.7882	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0268	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0826	0.5745
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0268	0.1866
Schistosoma mansoni	hypothetical protein	0.0167	0.6819	0.8652
Brugia malayi	MAP kinase sur-1	0.005	0.1438	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0826	0.1048
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0826	0.1048
Leishmania major	hypothetical protein, conserved	0.0025	0.0268	0.1866
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0826	0.5745
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.1438	0.1824

Activities

Activity type	Activity value	Assay description	Source	Reference
EMR (functional)	= 0.9	Equieffective molar ratio(EMR) of the compound to that of the dequalinium, causing 50% inhibition of AHP(action potential).	ChEMBL.	7658440
IC50 (functional)	= 0.5 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)	= 0.5 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

PubChem: 10010943

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 205320