TDR Targets

Basic information

Technical information

TDR Targets ID: 413226
Name: [1-[3-(4-cyanopyridin-1-ium-1-yl)propyl]pyrid in-4-ylidene]methyl-oxoazanium dibromide
MW: 428.122 | Formula: C15H16Br2N4O
H donors: 1 H acceptors: 2 LogP: 3.34 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C\c1cc[n+](cc1)CCC[n+]1ccc(cc1)C#N.[Br-].[Br-]
InChi: 1S/C15H15N4O.2BrH/c16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-20;;/h2-5,8-11,13H,1,6-7H2;2*1H/q+1;;/p-1
InChiKey: ILGCMEGAPBEGTG-UHFFFAOYSA-M

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-[3-(4-cyanopyridin-1-ium-1-yl)propyl]-4-pyridylidene]methyl-oxo-ammonium dibromide
[1-[3-(4-cyano-1-pyridin-1-iumyl)propyl]-4-pyridylidene]methyl-oxoammonium dibromide
[1-[3-(4-cyanopyridin-1-ium-1-yl)propyl]pyridin-4-ylidene]methyl-oxo-azanium dibromide
[1-[3-(4-cyanopyridin-1-ium-1-yl)propyl]-4-pyridylidene]methyl-keto-ammonium dibromide

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
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.2037	0.2037
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.1176	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1176	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0755	0.0755
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0687	0.5844
Schistosoma mansoni	intermediate filament proteins	0.0027	0.1405	0.3548
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3959	1
Echinococcus granulosus	lamin dm0	0.0027	0.1405	0.1405
Echinococcus multilocularis	musashi	0.0027	0.1405	0.1405
Schistosoma mansoni	hypothetical protein	0.0036	0.2037	0.5146
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.3959	0.3959
Loa Loa (eye worm)	hypothetical protein	0.015	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1176	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0755	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.2037	0.2037
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0007	0	0.5
Onchocerca volvulus		0.0027	0.1405	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0526	0.0526
Entamoeba histolytica	hypothetical protein	0.0036	0.2037	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1176	0.1176
Schistosoma mansoni	lamin	0.0027	0.1405	0.3548
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.3959	0.3959
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0425	0.0425
Entamoeba histolytica	hypothetical protein	0.0036	0.2037	1
Brugia malayi	hypothetical protein	0.0036	0.2037	0.2037
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.1176	0.5772
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0	0.5
Brugia malayi	TAR-binding protein	0.0064	0.3959	0.3959
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0	0.5
Echinococcus multilocularis	muscleblind protein	0.015	1	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0425	0.0425
Echinococcus granulosus	muscleblind protein	0.015	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1176	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0	0.5
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0425	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0027	0.137	0.137
Brugia malayi	intermediate filament protein	0.0027	0.1405	0.1405
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3959	1
Brugia malayi	RNA binding protein	0.0064	0.3959	0.3959
Toxoplasma gondii	propionate-CoA ligase	0.0007	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0024	0.1176	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.039	0.039
Onchocerca volvulus		0.0027	0.1405	1
Schistosoma mansoni	lamin	0.0027	0.1405	0.3548
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1176	1
Entamoeba histolytica	hypothetical protein	0.0036	0.2037	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0	0.5
Echinococcus multilocularis	muscleblind protein 1	0.015	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0687	0.5844
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1176	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.1405	0.1405
Echinococcus multilocularis	lamin	0.0027	0.1405	0.1405
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.1176	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0687	0.5844
Loa Loa (eye worm)	hypothetical protein	0.0013	0.039	0.039
Entamoeba histolytica	hypothetical protein	0.0036	0.2037	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3959	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0526	0.0526
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1176	0.1176
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0	0.5
Onchocerca volvulus		0.0024	0.1176	0.8371
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.1176	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.1176	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1176	0.1176
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0755	0.0755
Echinococcus granulosus	intermediate filament protein	0.0027	0.1405	0.1405
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.1176	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.1405	0.1405
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.3959	0.3959
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0755	0.0755
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0755	0.6421
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.1176	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0755	0.0755
Loa Loa (eye worm)	RNA binding protein	0.0064	0.3959	0.3959
Loa Loa (eye worm)	hypothetical protein	0.015	1	1
Echinococcus granulosus	tar DNA binding protein	0.0064	0.3959	0.3959
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0755	0.6421
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0755	0.0755
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.1405	0.1405
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0687	0.5844
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.2037	0.5146
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0755	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1405	0.1405
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0	0.5
Echinococcus multilocularis	lamin dm0	0.0027	0.1405	0.1405
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3959	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1176	0.1176
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0007	0	0.5
Echinococcus granulosus	lamin	0.0027	0.1405	0.1405
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.1176	0.1176
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.1176	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1176	0.5772
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.1176	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1176	0.1176
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3959	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.1176	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.3959	0.3959
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0755	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.1176	0.5772

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0 %	Reactivation of tabun inhibited AChE from rat brain at 1 mM	ChEMBL.	16934462
Activity (binding)	= 0 %	Reactivation of tabun inhibited AChE from rat brain at 0.1 uM	ChEMBL.	16934462
Activity (binding)	= 0 %	Reactivation of tabun inhibited AChE from rat brain at 1 mM	ChEMBL.	16934462
Activity (binding)	= 0 %	Reactivation of tabun inhibited AChE from rat brain at 0.1 uM	ChEMBL.	16934462
Activity (binding)	= 4 %	Reactivation of MePOX-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 5.9 %	Reactivation of GA-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 6.2 %	Reactivation of GA-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 7.4 %	Reactivation of DEP-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 12.7 %	Reactivation of DEP-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 15.8 %	Reactivation of POX-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 23.4 %	Reactivation of POX-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 24.2 %	Reactivation of MePOX-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 25 %	Reactivation of paraoxon inhibited AChE from rat brain at 0.1 uM	ChEMBL.	16934462
Activity (binding)	= 25 %	Reactivation of paraoxon inhibited AChE from rat brain at 0.1 uM	ChEMBL.	16934462
Activity (binding)	= 32 %	Reactivation of paraoxon inhibited AChE from rat brain at 1 mM	ChEMBL.	16934462
Activity (binding)	= 32 %	Reactivation of paraoxon inhibited AChE from rat brain at 1 mM	ChEMBL.	16934462

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: CHEMBL373391
PubChem: 16126777

Bibliographic References

2 literature references were 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 413226