TDR Targets

Basic information

Technical information

TDR Targets ID: 233737
Name: 1-[[4-[(E)-2-[4-[(4-aminoquinolin-1-ium-1-yl) methyl]phenyl]ethenyl]phenyl]methyl]quinolin- 1-ium-4-amine
MW: 494.629 | Formula: C34H30N4++
H donors: 2 H acceptors: 0 LogP: 6.82 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Nc1cc[n+](c2c1cccc2)Cc1ccc(cc1)/C=C/c1ccc(cc1)C[n+]1ccc(c2c1cccc2)N
InChi: 1S/C34H28N4/c35-31-19-21-37(33-7-3-1-5-29(31)33)23-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)24-38-22-20-32(36)30-6-2-4-8-34(30)38/h1-22,35-36H,23-24H2/p+2/b10-9+
InChiKey: VERLYKWASWBHLC-MDZDMXLPSA-P

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

1-[[4-[(E)-2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]vinyl]phenyl]methyl]quinolin-1-ium-4-amine
1-[[4-[(E)-2-[4-[(4-amino-1-quinolin-1-iumyl)methyl]phenyl]vinyl]phenyl]methyl]-4-quinolin-1-iumamine
1-[[4-[(E)-2-[4-[(4-azanylquinolin-1-ium-1-yl)methyl]phenyl]ethenyl]phenyl]methyl]quinolin-1-ium-4-amine
[1-[4-[(E)-2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]vinyl]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	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Onchocerca volvulus		0.0075	0.0709	1
Leishmania major	cathepsin L-like protease	0.0075	0.0709	0.5
Plasmodium vivax	vivapain-2	0.0075	0.0709	0.5
Loa Loa (eye worm)	hypothetical protein	0.04	1	1
Plasmodium vivax	vivapain-2	0.0075	0.0709	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0075	0.0709	0.0709
Onchocerca volvulus		0.0075	0.0709	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Toxoplasma gondii	cathepsin CPL	0.0075	0.0709	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0709	1
Schistosoma mansoni	hypothetical protein	0.04	1	1
Loa Loa (eye worm)	ctsf protein	0.0075	0.0709	0.0709
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Echinococcus multilocularis	small conductance calcium activated potassium	0.04	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.3329	0.3329
Entamoeba histolytica	cysteine proteinase, putative	0.0075	0.0709	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0709	0.0709
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0075	0.0709	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0709	1
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.0709	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.284	0.284
Onchocerca volvulus	Cathepsin L homolog	0.0075	0.0709	1
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0709	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0709	1
Leishmania major	cathepsin L-like protease	0.0075	0.0709	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0709	1
Leishmania major	cathepsin L-like protease	0.0075	0.0709	0.5
Leishmania major	cathepsin L-like protease	0.0075	0.0709	0.5
Leishmania major	cathepsin L-like protease	0.0075	0.0709	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0709	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0075	0.0709	0.0709
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0709	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0709	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0075	0.0709	0.0709
Onchocerca volvulus		0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0709	1
Echinococcus granulosus	cathepsin l1	0.0075	0.0709	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0495	0.0495
Onchocerca volvulus		0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Schistosoma mansoni	calcium-activated potassium channel	0.0316	0.7605	0.7605
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0075	0.0709	0.0709
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0709	1
Onchocerca volvulus	Cathepsin F homolog	0.0075	0.0709	1
Leishmania major	cathepsin L-like protease	0.0075	0.0709	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0709	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Leishmania major	cathepsin L-like protease	0.0075	0.0709	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.04	1	1
Onchocerca volvulus		0.0075	0.0709	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0075	0.0709	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Entamoeba histolytica	cysteine protease, putative	0.0075	0.0709	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0709	1
Leishmania major	cathepsin L-like protease	0.0075	0.0709	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0709	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0075	0.0709	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0709	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Brugia malayi	Cathepsin L-like precursor	0.0075	0.0709	1
Onchocerca volvulus		0.0075	0.0709	1
Loa Loa (eye worm)	cysteine protease	0.0075	0.0709	0.0709
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0075	0.0709	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0075	0.0709	0.0709
Leishmania major	cysteine peptidase A (CPA)	0.0075	0.0709	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0075	0.0709	1
Onchocerca volvulus	Cathepsin L homolog	0.0075	0.0709	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0075	0.0709	0.0709
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0709	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Onchocerca volvulus		0.0075	0.0709	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0709	1
Loa Loa (eye worm)	fibroinase	0.0075	0.0709	0.0709
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0709	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0075	0.0709	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.94 uM	Inhibition of after-hyperpolarization (AHP) in cultured rat sympathetic neurons	ChEMBL.	8863802
Ratio (functional)	= 1.46	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: CHEMBL442697
PubChem: 10028624

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 233737