TDR Targets

Basic information

Technical information

TDR Targets ID: 1465005
Name: [1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyri din-4-ylidene]methyl-oxoazanium dibromide
MW: 417.139 | Formula: C15H19Br2N3O
H donors: 1 H acceptors: 1 LogP: 3.99 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C/c1cc[n+](cc1)CCC[n+]1ccc(cc1)C.[Br-].[Br-]
InChi: 1S/C15H18N3O.2BrH/c1-14-3-9-17(10-4-14)7-2-8-18-11-5-15(6-12-18)13-16-19;;/h3-6,9-13H,2,7-8H2,1H3;2*1H/q+1;;/p-1
InChiKey: VRSDCLNOJTZGCQ-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-methylpyridin-1-ium-1-yl)propyl]-4-pyridylidene]methyl-oxo-ammonium dibromide
[1-[3-(4-methyl-1-pyridin-1-iumyl)propyl]-4-pyridylidene]methyl-oxoammonium dibromide
keto-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]-4-pyridylidene]methyl]ammonium dibromide
[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-4-ylidene]methyl-oxo-azanium dibromide
25892-74-4
4-((Hydroxyimino)methyl)-1-(3-(4-methylpyridinio)propyl)pyridinium dibromide
4-Formyl-4'-methyl-1,1'-trimethylenebis(pyridinium bromide) oxime
BDB 20
Pyridinium, 4-((hydroxyimino)methyl)-1-(3-(4-methylpyridinio)propyl)-, dibromide
Pyridinium, 4-formyl-4'-methyl-1,1'-trimethylenedi-, dibromide, oxime
R 84

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
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0223	0.1143	0.1895
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1143	0.1895
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0389	0.2485	0.2485
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1143	0.1895
Schistosoma mansoni	glutamate receptor NMDA	0.1052	0.7837	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.1052	0.7837	0.7837
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0931	0.6854	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.1052	0.7837	0.7837
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0389	0.2485	0.2485
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0198	0.0942	0.1561
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0452	0.2993	0.4961
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0829	0.6032	0.6032
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0223	0.1143	0.1143
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0931	0.6854	0.5
Entamoeba histolytica	hypothetical protein	0.0223	0.1143	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0223	0.1143	0.1143
Brugia malayi	hypothetical protein	0.0223	0.1143	0.1895
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0223	0.1143	0.1895
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0229	0.1188	0.1969
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0931	0.6854	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0829	0.6032	0.7697
Echinococcus multilocularis	NMDA receptor	0.0389	0.2485	0.2485
Schistosoma mansoni	glutamate receptor kainate	0.0829	0.6032	0.7697
Echinococcus granulosus	nmda type glutamate receptor	0.0223	0.1143	0.1143
Brugia malayi	protein kinase C II.	0.0198	0.0942	0.1561
Echinococcus multilocularis	glutamate receptor 2	0.1052	0.7837	0.7837
Loa Loa (eye worm)	glutamate receptor 2	0.0829	0.6032	1
Echinococcus granulosus	glutamate receptor 2	0.1052	0.7837	0.7837
Echinococcus granulosus	serine:threonine protein kinase N2	0.0162	0.0646	0.0646
Loa Loa (eye worm)	glutamate receptor	0.0452	0.2993	0.4961
Echinococcus multilocularis	glutamate receptor 2	0.0663	0.4691	0.4691
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.132	1	1
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0389	0.2485	0.2485
Loa Loa (eye worm)	hypothetical protein	0.0511	0.3464	0.5743
Onchocerca volvulus		0.0223	0.1143	0.5
Loa Loa (eye worm)	hypothetical protein	0.0264	0.1475	0.2445
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.1052	0.7837	0.7837
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0223	0.1143	0.1895
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1143	0.1895
Brugia malayi	Glutamate receptor 1 precursor	0.0829	0.6032	1
Schistosoma mansoni	glutamate receptor AMPA	0.0829	0.6032	0.7697
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0223	0.1143	0.1895
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.1052	0.7837	0.7837
Schistosoma mansoni	glutamate receptor kainate	0.0829	0.6032	0.7697
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0511	0.3464	0.3464
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0287	0.166	0.2118
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0389	0.2485	0.2485
Schistosoma mansoni	serine/threonine protein kinase	0.0198	0.0942	0.1202
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0411	0.2661	0.2661
Echinococcus multilocularis	tyrosine kinase	0.0223	0.1143	0.1143
Loa Loa (eye worm)	glutamate receptor 1	0.0829	0.6032	1
Schistosoma mansoni	glutamate receptor AMPA	0.0829	0.6032	0.7697
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0223	0.1143	0.1895
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1143	0.1895
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0389	0.2485	0.2485
Chlamydia trachomatis	glutamine binding protein	0.0931	0.6854	0.5
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0223	0.1143	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.1052	0.7837	0.7837
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0931	0.6854	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0181	0.0804	0.0804
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0223	0.1143	0.1143
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0264	0.1475	0.2445
Brugia malayi	metabotropic glutamate receptor type 2	0.0323	0.1946	0.3226
Brugia malayi	Receptor family ligand binding region containing protein	0.0223	0.1143	0.1895
Schistosoma mansoni	tyrosine kinase	0.0223	0.1143	0.1459
Brugia malayi	Guanylyl cyclase protein 23	0.0223	0.1143	0.1895
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0511	0.3464	0.3464
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1143	0.1895
Echinococcus granulosus	glutamate receptor 2	0.0663	0.4691	0.4691
Schistosoma mansoni	hypothetical protein	0.0389	0.2485	0.317
Loa Loa (eye worm)	glutamate receptor	0.0099	0.0142	0.0235
Onchocerca volvulus		0.0223	0.1143	0.5
Schistosoma mansoni	ATP-binding cassette transporter	0.0829	0.6032	0.7697
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1143	0.1895
Leishmania major	extracellular receptor, putative	0.0223	0.1143	0.5
Brugia malayi	Receptor family ligand binding region containing protein	0.0264	0.1475	0.2445
Schistosoma mansoni	tyrosine kinase	0.0223	0.1143	0.1459
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0223	0.1143	0.1143
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0931	0.6854	0.5
Schistosoma mansoni	metabotropic glutamate receptor	0.0411	0.2661	0.3396
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0389	0.2485	0.2485
Echinococcus multilocularis	protein kinase c epsilon type	0.0198	0.0942	0.0942
Schistosoma mansoni	protein kinase	0.0223	0.1143	0.1459
Echinococcus multilocularis	nmda type glutamate receptor	0.132	1	1
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0264	0.1475	0.2445
Echinococcus multilocularis	glutamate receptor 2	0.0829	0.6032	0.6032
Schistosoma mansoni	glutamate receptor kainate	0.0829	0.6032	0.7697
Loa Loa (eye worm)	hypothetical protein	0.0223	0.1143	0.1895
Schistosoma mansoni	metabotropic glutamate receptor	0.0323	0.1946	0.2484
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.1052	0.7837	0.7837
Echinococcus granulosus	receptor type guanylyl cyclase	0.0223	0.1143	0.1143
Echinococcus granulosus	tyrosine kinase	0.0223	0.1143	0.1143
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0829	0.6032	0.6032
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.1052	0.7837	0.7837
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0389	0.2485	0.2485
Trypanosoma cruzi	extracellular receptor, putative	0.0223	0.1143	0.5
Brugia malayi	Glutamate receptor 2 precursor	0.0829	0.6032	1
Echinococcus granulosus	protein kinase c epsilon type	0.0198	0.0942	0.0942
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.1052	0.7837	0.7837
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0411	0.2661	0.2661

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 3.3 %	Reactivation of GA-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 3.8 %	Reactivation of GA-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 4.6 %	Reactivation of MePOX-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 11.1 %	Reactivation of DEP-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 13.1 %	Reactivation of DEP-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 14.3 %	Reactivation of MePOX-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 15.9 %	Reactivation of POX-mediated inactive human recombinant AChE at 100 uM after 15 mins by Ellman's method	ChEMBL.	21215642
Activity (binding)	= 23.8 %	Reactivation of POX-mediated inactive human recombinant AChE at 10 uM after 15 mins by Ellman's method	ChEMBL.	21215642

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: CHEMBL1644321

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 1465005