TDR Targets

Basic information

Technical information

TDR Targets ID: 1589839
Name: 1-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-met hylpyridin-1-ium-1-yl)ethanone
MW: 270.303 | Formula: C16H16NO3+
H donors: 0 H acceptors: 1 LogP: 2.57 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc[n+](cc1)CC(=O)c1ccc2c(c1)OCCO2
InChi: 1S/C16H16NO3/c1-12-4-6-17(7-5-12)11-14(18)13-2-3-15-16(10-13)20-9-8-19-15/h2-7,10H,8-9,11H2,1H3/q+1
InChiKey: JGDUIRARASKSPG-UHFFFAOYSA-N

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-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methyl-1-pyridin-1-iumyl)ethanone
STOCK1S-01640
ZINC02255727

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
Onchocerca volvulus		0.0301	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0301	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0301	1	1
Echinococcus granulosus	aldehyde reductase	0.0214	0.6709	0.6709
Echinococcus multilocularis	geminin	0.017	0.5048	0.5048
Schistosoma mansoni	aldo-keto reductase	0.0301	1	1
Onchocerca volvulus		0.0301	1	1
Schistosoma mansoni	hypothetical protein	0.017	0.5048	0.5048
Brugia malayi	Pre-SET motif family protein	0.0202	0.6245	0.6245
Onchocerca volvulus		0.0301	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0301	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Schistosoma mansoni	hypothetical protein	0.006	0.0921	0.0921
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0087	0.193	0.193
Schistosoma mansoni	hypothetical protein	0.006	0.0921	0.0921
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0191	0.5849	0.5849
Loa Loa (eye worm)	oxidoreductase	0.0301	1	1
Brugia malayi	TAR-binding protein	0.0063	0.1035	0.1035
Onchocerca volvulus	Huntingtin homolog	0.0119	0.3117	0.147
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0087	0.193	0.193
Loa Loa (eye worm)	hypothetical protein	0.0131	0.3568	0.296
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1035	0.1035
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1035	0.1035
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0099	0.2359	0.2359
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0059	0.0864	0.0864
Schistosoma mansoni	hypothetical protein	0.0204	0.6337	0.6337
Trypanosoma cruzi	aldo/keto reductase, putative	0.0301	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0301	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0087	0.193	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1035	0.1035
Mycobacterium tuberculosis	Probable oxidoreductase	0.0301	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Schistosoma mansoni	hypothetical protein	0.017	0.5048	0.5048
Echinococcus multilocularis	aldehyde reductase	0.0214	0.6709	0.6709
Onchocerca volvulus	Huntingtin homolog	0.0119	0.3117	0.147
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.006	0.0921	0.0921
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Loa Loa (eye worm)	oxidoreductase	0.0301	1	1
Mycobacterium ulcerans	oxidoreductase	0.0301	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0301	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Brugia malayi	jmjC domain containing protein	0.0059	0.0864	0.0864
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.006	0.0921	0.0921
Loa Loa (eye worm)	oxidoreductase	0.0301	1	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.6245	0.589
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1035	0.1035
Loa Loa (eye worm)	hypothetical protein	0.006	0.0921	0.0062
Schistosoma mansoni	pol-related	0.0301	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1035	0.0188
Giardia lamblia	Aldose reductase	0.0301	1	0.5
Schistosoma mansoni	hypothetical protein	0.0131	0.3568	0.3568
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0059	0.0864	0.0864
Trichomonas vaginalis	aldo/keto reductase, putative	0.0301	1	1
Leishmania major	prostaglandin f synthase, putative	0.0301	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0191	0.5849	0.5456
Echinococcus multilocularis	lysine specific demethylase 5A	0.0059	0.0864	0.0864
Echinococcus granulosus	aldo keto reductase	0.0301	1	1
Echinococcus granulosus	aldo keto reductase	0.0301	1	1
Loa Loa (eye worm)	hypothetical protein	0.0301	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.006	0.0921	0.0062
Echinococcus multilocularis	aldo keto reductase	0.0301	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.2359	0.2359
Loa Loa (eye worm)	hypothetical protein	0.0119	0.3117	0.2466
Trichomonas vaginalis	set domain proteins, putative	0.0229	0.7296	0.6649
Plasmodium falciparum	aldo-keto reductase, putative	0.0087	0.193	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	1	1
Echinococcus multilocularis	GPCR, family 2	0.006	0.0921	0.0921
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1035	0.1035
Trichomonas vaginalis	aldo/keto reductase, putative	0.0301	1	1
Toxoplasma gondii	aldose reductase, putative	0.0301	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Echinococcus granulosus	hypothetical protein	0.0301	1	1
Trypanosoma brucei	RNA helicase, putative	0.0204	0.6337	0.5461
Schistosoma mansoni	aldo-keto reductase	0.0301	1	1
Entamoeba histolytica	aldose reductase, putative	0.0301	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0131	0.3568	0.3568
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.2359	0.2359
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.2359	0.2359
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.006	0.0921	0.0921
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.2359	0.2359
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1035	0.0188
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1035	0.1035
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1035	0.1035
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0301	1	1
Onchocerca volvulus		0.0301	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0301	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0087	0.193	0.1167
Schistosoma mansoni	hypothetical protein	0.006	0.0921	0.0921
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.3002	0.2341
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0087	0.193	0.193
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.2359	0.2359
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1035	0.1035
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.3002	0.2341
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.2359	0.2359
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1035	0.0188
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.2359	0.2359
Plasmodium falciparum	aldehyde reductase, putative	0.0087	0.193	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	1	1
Echinococcus granulosus	aldo keto reductase	0.0301	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.006	0.0921	0.0921
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Entamoeba histolytica	aldose reductase, putative	0.0301	1	1
Leishmania major	aldo-keto reductase-like protein	0.0301	1	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.3117	0.2466
Echinococcus granulosus	lysine specific demethylase 5A	0.0059	0.0864	0.0864
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Echinococcus granulosus	GPCR family 2	0.006	0.0921	0.0921
Loa Loa (eye worm)	oxidoreductase	0.0301	1	1
Loa Loa (eye worm)	oxidoreductase	0.0301	1	1
Brugia malayi	RNA binding protein	0.0063	0.1035	0.1035
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0301	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0301	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0214	0.6709	0.5922
Loa Loa (eye worm)	hypothetical protein	0.0191	0.5849	0.5456
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0099	0.2359	0.1637
Echinococcus granulosus	geminin	0.017	0.5048	0.5048
Schistosoma mansoni	jumonji domain containing protein	0.0059	0.0864	0.0864
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0059	0.0864	0.0864
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.006	0.0921	0.0921
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0301	1	1
Brugia malayi	MH2 domain containing protein	0.0116	0.3002	0.3002
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0087	0.193	0.193
Echinococcus multilocularis	aldo keto reductase	0.0301	1	1
Onchocerca volvulus		0.0301	1	1
Brugia malayi	jmjC domain containing protein	0.0059	0.0864	0.0864
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0301	1	1
Onchocerca volvulus		0.0229	0.7296	0.6649
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0301	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0301	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0087	0.193	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0301	1	1
Brugia malayi	Latrophilin receptor protein 2	0.006	0.0921	0.0921
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0087	0.193	0.193
Schistosoma mansoni	potassium channel beta	0.0087	0.193	0.193
Brugia malayi	NADH-dependent xylose reductase	0.0087	0.193	0.193
Entamoeba histolytica	aldose reductase, putative	0.0301	1	1
Onchocerca volvulus		0.0301	1	1
Giardia lamblia	Aldose reductase	0.0301	1	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0059	0.0864	0.0864
Echinococcus multilocularis	aldo keto reductase	0.0301	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0191	0.5849	0.5849
Brugia malayi	hypothetical protein	0.0119	0.3117	0.3117
Trichomonas vaginalis	aldo-keto reductase, putative	0.0301	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0087	0.193	0.193
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0301	1	1
Echinococcus multilocularis	aldo keto reductase	0.0301	1	1
Schistosoma mansoni	hypothetical protein	0.006	0.0921	0.0921

Activities

No activities found for this compound.

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: CHEMBL1907273

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1589839