TDR Targets

Basic information

Technical information

TDR Targets ID: 234505
Name: 1-[[4-[4-[4-[(4-aminoquinolin-1-ium-1-yl)meth yl]phenyl]phenyl]phenyl]methyl]quinolin-1-ium -4-amine
MW: 544.687 | Formula: C38H32N4++
H donors: 2 H acceptors: 0 LogP: 7.8 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: Nc1cc[n+](c2c1cccc2)Cc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C[n+]1ccc(c2c1cccc2)N
InChi: 1S/C38H30N4/c39-35-21-23-41(37-7-3-1-5-33(35)37)25-27-9-13-29(14-10-27)31-17-19-32(20-18-31)30-15-11-28(12-16-30)26-42-24-22-36(40)34-6-2-4-8-38(34)42/h1-24,39-40H,25-26H2/p+2
InChiKey: RMXKRNNWEVUXHF-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-[[4-[4-[4-[(4-amino-1-quinolin-1-iumyl)methyl]phenyl]phenyl]phenyl]methyl]-4-quinolin-1-iumamine
1-[[4-[4-[4-[(4-azanylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]phenyl]methyl]quinolin-1-ium-4-amine
[1-[4-[4-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]benzyl]quinolin-1-ium-4-yl]amine

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0076	0.0997	0.0695
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0057	0.0478	0.0158
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0347	0.8474	0.8404
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0402	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0045	0.0151	0.0151
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0327	0.0002
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0055	0.0436	0.5
Loa Loa (eye worm)	hypothetical protein	0.015	0.3033	0.2715
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0402	1	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0402	1	1
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0402	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0095	0.1534	0.125
Leishmania major	peptidylprolyl isomerase-like protein	0.0402	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0327	0.0002
Trypanosoma cruzi	target of rapamycin kinase 3	0.0076	0.0999	0.0588
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0402	1	1
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0402	1	1
Trypanosoma brucei	macrophage infectivity potentiator, precursor, putative	0.0055	0.0436	0.0436
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0095	0.1534	0.1534
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0095	0.1534	0.1147
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0095	0.1534	0.1147
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0095	0.1534	0.1147
Loa Loa (eye worm)	FKBP5 protein	0.0402	1	1
Onchocerca volvulus		0.0055	0.0436	0.5
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0095	0.1534	0.1147
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0402	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0327	0.0002
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0095	0.1534	0.1534
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.0462	0.0142
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0402	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.0462	0.0142
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0436	0.0115
Schistosoma mansoni	calcium-activated potassium channel	0.04	0.9935	0.9933
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0862	0.0555
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0327	0.0002
Schistosoma mansoni	immunophilin	0.0402	1	1
Loa Loa (eye worm)	hypothetical protein	0.0347	0.8474	0.8404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0862	0.0555
Leishmania major	fk506-binding protein 1-like protein	0.0402	1	1
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0402	1	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0402	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0057	0.0478	0.0158
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0095	0.1534	0.1147
Loa Loa (eye worm)	phosphatidylinositol 3	0.0095	0.1534	0.1147
Loa Loa (eye worm)	hypothetical protein	0.04	0.9935	0.9933
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0095	0.1534	0.1147
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0402	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0402	1	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0071	0.0862	1
Trichomonas vaginalis	fk506-binding protein, putative	0.0402	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0862	0.0555
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0095	0.1534	0.125
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0773	0.0351
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0862	0.0555
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0402	1	1
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0055	0.0436	0.5
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0347	0.8474	0.8404
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0076	0.0999	0.0588
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0402	1	1
Schistosoma mansoni	calcium-activated potassium channel	0.0316	0.7626	0.7518
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0076	0.0997	0.0695
Trichomonas vaginalis	fk506 binding protein, putative	0.0055	0.0436	0.0115
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0055	0.0436	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0076	0.0997	0.0695
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0436	0.0115
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0076	0.0997	0.0695
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0095	0.1534	0.125
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0095	0.1534	0.1147
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0402	1	1
Schistosoma mansoni	hypothetical protein	0.04	0.9935	0.9933
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.067	0.0357
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0055	0.0436	0.0436
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0095	0.1534	0.1147
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0402	1	1
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0402	1	1
Trichomonas vaginalis	fk506-binding protein, putative	0.0055	0.0436	0.0115
Mycobacterium leprae	PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG	0.0055	0.0436	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0095	0.1534	0.1147
Trypanosoma brucei	hypothetical protein, conserved	0.0055	0.0436	0.0436
Echinococcus multilocularis	fk506 binding protein	0.0402	1	1
Onchocerca volvulus		0.0055	0.0436	0.5
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0095	0.1534	0.1147
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0402	1	1
Echinococcus multilocularis	small conductance calcium activated potassium	0.04	0.9935	0.9933
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0076	0.0997	0.0695
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0402	1	1
Trichomonas vaginalis	immunophilin, putative	0.0402	1	1
Mycobacterium tuberculosis	Probable trigger factor (TF) protein Tig	0.0055	0.0436	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0081	0.115	0.0853
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0076	0.0999	0.0999
Schistosoma mansoni	immunophilin	0.0347	0.8474	0.8404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0862	0.0555
Giardia lamblia	GTOR	0.0095	0.1534	0.1147
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0402	1	1
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0402	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0862	0.0555
Loa Loa (eye worm)	hypothetical protein	0.0167	0.3504	0.3208
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.0862	0.0555
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0402	1	1
Schistosoma mansoni	immunophilin	0.0402	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0057	0.0478	0.0158
Trypanosoma brucei	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0055	0.0436	0.0436
Trichomonas vaginalis	fk506-binding protein, putative	0.0055	0.0436	0.0115
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.0613	0.0298
Echinococcus granulosus	small conductance calcium activated potassium	0.04	0.9935	0.9933

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.9 uM	Inhibition of after-hyperpolarization (AHP) in cultured rat sympathetic neurons	ChEMBL.	8863802
Ratio (functional)	= 2.3	Equi-effective molar ratio expressed as the ratio of tested compound concentration to that of dequalinium that cause 50% inhibition of the AHP in rat sympathetic neurons	ChEMBL.	8863802

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

ChEMBL: CHEMBL135990
PubChem: 10628525

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 234505