TDR Targets

Basic information

Technical information

TDR Targets ID: 690257
Name: [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4- oxopyran-3-yl] 2-nitrobenzoate
MW: 387.367 | Formula: C17H13N3O6S
H donors: 0 H acceptors: 5 LogP: 2.02 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=c1cc(occ1OC(=O)c1ccccc1[N+](=O)[O-])CSc1nccn1C
InChi: 1S/C17H13N3O6S/c1-19-7-6-18-17(19)27-10-11-8-14(21)15(9-25-11)26-16(22)12-4-2-3-5-13(12)20(23)24/h2-9H,10H2,1H3
InChiKey: GLQOAEBWJNQIDL-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

[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 2-nitrobenzoate
2-nitrobenzoic acid [6-[[(1-methyl-2-imidazolyl)thio]methyl]-4-oxo-3-pyranyl] ester
2-nitrobenzoic acid [4-keto-6-[[(1-methylimidazol-2-yl)thio]methyl]pyran-3-yl] ester

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
Schistosoma mansoni	rab6-interacting	0.004	0.1784	0.1266
Echinococcus granulosus	chromobox protein 1	0.0069	0.3705	0.3705
Brugia malayi	MAP kinase sur-1	0.0051	0.2481	0.3141
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0913	0.034
Echinococcus granulosus	acetylcholinesterase	0.013	0.7695	0.7695
Brugia malayi	MH2 domain containing protein	0.0119	0.6957	0.9028
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1703	0.2213
Trypanosoma brucei	protein kinase, putative	0.0051	0.2481	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0957	0.1171
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.2481	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0022	0.0593	0.0593
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.1703	0.8513
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0112	0.6527	0.6527
Echinococcus granulosus	lamin dm0	0.0027	0.0913	0.0913
Brugia malayi	Heterochromatin protein 1	0.0069	0.3705	0.4751
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0022	0.0593	0.5
Brugia malayi	Doublecortin family protein	0.004	0.1784	0.2223
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.2481	0.6067
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0593	0.077
Echinococcus multilocularis	acetylcholinesterase	0.013	0.7695	0.7695
Brugia malayi	hypothetical protein	0.004	0.1784	0.2223
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0913	0.1186
Loa Loa (eye worm)	doublecortin family protein	0.004	0.1784	0.2318
Echinococcus multilocularis	RUN	0.004	0.1784	0.1784
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0112	0.6527	0.6527
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.2481	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.1784	0.2318
Plasmodium vivax	choline kinase, putative	0.0105	0.6066	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.004	0.1784	0.1784
Onchocerca volvulus		0.004	0.1784	0.9133
Brugia malayi	Choline/ethanolamine kinase family protein	0.0105	0.6066	0.7856
Loa Loa (eye worm)	hypothetical protein	0.0026	0.088	0.1144
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0913	0.1186
Schistosoma mansoni	lipoxygenase	0.0112	0.6527	0.6308
Echinococcus multilocularis	Polycystic kidney disease protein	0.004	0.1784	0.1784
Echinococcus multilocularis	musashi	0.0027	0.0913	0.0913
Loa Loa (eye worm)	choline/ethanolamine kinase	0.0105	0.6066	0.7882
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.2481	0.2481
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0022	0.0593	0.0593
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.6957	0.904
Echinococcus multilocularis	lamin	0.0027	0.0913	0.0913
Toxoplasma gondii	phosphotransferase enzyme family protein	0.0105	0.6066	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0022	0.0593	0.0593
Schistosoma mansoni	chromobox protein	0.0069	0.3705	0.3309
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.1703	0.3567
Loa Loa (eye worm)	hypothetical protein	0.013	0.7695	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.2481	0.6067
Echinococcus granulosus	carboxylesterase 5A	0.013	0.7695	0.7695
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.2481	0.3224
Brugia malayi	Carboxylesterase family protein	0.013	0.7695	1
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.2481	0.5
Echinococcus granulosus	acetylcholinesterase	0.013	0.7695	0.7695
Echinococcus granulosus	neuroligin	0.0022	0.0593	0.0593
Brugia malayi	Carboxylesterase family protein	0.0022	0.0593	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0593	0.077
Echinococcus granulosus	lipoxygenase domain containing protein	0.004	0.1784	0.1784
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0593	0.077
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0094	0.0122
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0022	0.0593	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.2481	0.2007
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0022	0.0593	0.5
Echinococcus multilocularis	chromobox protein 1	0.0069	0.3705	0.3705
Echinococcus multilocularis	choline:ethanolamine kinase	0.0105	0.6066	0.6066
Brugia malayi	Carboxylesterase family protein	0.0022	0.0593	0.0657
Echinococcus granulosus	intermediate filament protein	0.0027	0.0913	0.0913
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.2481	0.2481
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.2481	0.2481
Echinococcus granulosus	chromobox protein 1	0.0069	0.3705	0.3705
Brugia malayi	Carboxylesterase family protein	0.013	0.7695	1
Schistosoma mansoni	lamin	0.0027	0.0913	0.034
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.1897	1
Onchocerca volvulus		0.004	0.1784	0.9133
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0593	0.077
Echinococcus multilocularis	neuroligin	0.0022	0.0593	0.0593
Onchocerca volvulus		0.003	0.1151	0.4281
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.1703	0.3567
Echinococcus multilocularis	lipoxygenase domain containing protein	0.004	0.1784	0.1784
Echinococcus granulosus	choline:ethanolamine kinase	0.0105	0.6066	0.6066
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0913	0.1186
Onchocerca volvulus		0.0027	0.0913	0.2451
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0593	0.077
Loa Loa (eye worm)	hypothetical protein	0.003	0.1151	0.1496
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0593	0.077
Schistosoma mansoni	loxhd1	0.004	0.1784	0.1266
Loa Loa (eye worm)	acetylcholinesterase 1	0.013	0.7695	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0069	0.3705	0.4815
Onchocerca volvulus		0.0027	0.0913	0.2451
Echinococcus multilocularis	carboxylesterase 5A	0.013	0.7695	0.7695
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.1897	0.419
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.3705	1
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.2481	0.5
Echinococcus multilocularis	chromobox protein 1	0.0069	0.3705	0.3705
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0913	0.1077
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.2481	0.6067
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.013	0.7695	0.755
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.2481	0.2481
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.2481	0.5
Brugia malayi	intermediate filament protein	0.0027	0.0913	0.1077
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.6957	0.904
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0593	0.077
Echinococcus granulosus	lamin	0.0027	0.0913	0.0913
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.1897	0.419
Echinococcus granulosus	Polycystic kidney disease protein	0.004	0.1784	0.1784
Echinococcus multilocularis	para nitrobenzyl esterase	0.0022	0.0593	0.0593
Schistosoma mansoni	lamin	0.0027	0.0913	0.034
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0593	0.077
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0593	0.077
Echinococcus granulosus	BC026374 protein S09 family	0.0022	0.0593	0.0593
Echinococcus multilocularis	geminin	0.0165	1	1
Echinococcus granulosus	RUN	0.004	0.1784	0.1784
Plasmodium falciparum	choline kinase	0.0105	0.6066	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0022	0.0593	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.2481	0.6067
Brugia malayi	Carboxylesterase family protein	0.0022	0.0593	0.0657
Schistosoma mansoni	polycystin 1-related	0.004	0.1784	0.1266
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.3705	1
Echinococcus multilocularis	lamin dm0	0.0027	0.0913	0.0913
Schistosoma mansoni	hypothetical protein	0.004	0.1784	0.1266
Schistosoma mansoni	lipoxygenase	0.004	0.1784	0.1266
Loa Loa (eye worm)	hypothetical protein	0.004	0.1784	0.2318
Schistosoma mansoni	rab6-interacting	0.004	0.1784	0.1266
Schistosoma mansoni	chromobox protein	0.0069	0.3705	0.3309
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.2481	0.5
Echinococcus multilocularis	acetylcholinesterase	0.013	0.7695	0.7695
Brugia malayi	Carboxylesterase family protein	0.0022	0.0593	0.0657
Loa Loa (eye worm)	hypothetical protein	0.013	0.7695	1
Brugia malayi	chromobox protein homolog 3	0.0039	0.1703	0.2117
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.2481	0.5
Brugia malayi	hypothetical protein	0.0022	0.0593	0.0657
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0957	0.1171
Echinococcus granulosus	para nitrobenzyl esterase	0.0022	0.0593	0.0593
Echinococcus granulosus	lipoxygenase domain containing protein	0.004	0.1784	0.1784
Loa Loa (eye worm)	carboxylesterase	0.013	0.7695	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.2481	0.5
Brugia malayi	hypothetical protein	0.004	0.1784	0.2223

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 690257