TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 291.259 | Formula: C13H13N3O5
H donors: 2 H acceptors: 5 LogP: 3.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCCCNc1c(cc(c2c1cccc2)[N+](=O)[O-])[N+](=O)[O-]
InChi: 1S/C13H13N3O5/c17-7-3-6-14-13-10-5-2-1-4-9(10)11(15(18)19)8-12(13)16(20)21/h1-2,4-5,8,14,17H,3,6-7H2
InChiKey: VKXACBFITAWFLY-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

No synonyms found for this compound

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
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0956	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0192	0.1372
Echinococcus multilocularis	muscleblind protein	0.0152	0.1399	0.8116
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0065	0.0471	0.0471
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0192	0.0192
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0192	0.4078
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0192	0.1372
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0192	0.1372
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0192	0.0192
Trichomonas vaginalis	esterase, putative	0.0039	0.0192	0.0192
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.0192	0.0192
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0192	0.4078
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0065	0.0471	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0065	0.0471	0.0471
Brugia malayi	beta-lactamase	0.0039	0.0192	0.1372
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0192	0.0192
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0192	0.1114
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0065	0.0471	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Mycobacterium tuberculosis	Possible oxidoreductase	0.0065	0.0471	0.0471
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.0192	0.0192
Mycobacterium ulcerans	lipase LipD	0.0039	0.0192	0.0192
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0192	0.0192
Loa Loa (eye worm)	oxidoreductase	0.0065	0.0471	0.3365
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0065	0.0471	0.3365
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0065	0.0471	0.0471
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0471	0.3365
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.0192	0.0192
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0317	0.1839
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium leprae	3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI	0.0065	0.0471	0.0284
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.0065	0.0471	0.0471
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0956	1	1
Brugia malayi	beta-lactamase family protein	0.0039	0.0192	0.1372
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1399	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0192	0.1114
Onchocerca volvulus		0.0065	0.0471	1
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0065	0.0471	0.3365
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0065	0.0471	1
Mycobacterium tuberculosis	Possible oxidoreductase	0.0065	0.0471	0.0471
Schistosoma mansoni	dihydropteridine reductase	0.0065	0.0471	0.2731
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0192	0.1372
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0192	0.1372
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0192	0.0192
Echinococcus granulosus	muscleblind protein	0.0152	0.1399	0.8116
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0956	1	1
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0065	0.0471	0.0471
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0065	0.0471	0.2731
Schistosoma mansoni	hypothetical protein	0.0182	0.1724	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Toxoplasma gondii	ABC1 family protein	0.0039	0.0192	0.0192
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0192	0.0192
Mycobacterium tuberculosis	Probable oxidoreductase	0.0065	0.0471	0.0471
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0065	0.0471	0.2731
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0317	0.1839
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.0192	0.0192
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0317	0.1839
Loa Loa (eye worm)	hypothetical protein	0.0152	0.1399	1
Trichomonas vaginalis	hypothetical protein	0.0956	1	1
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0065	0.0471	1
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0065	0.0471	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0192	0.1372
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0192	0.1114
Leishmania major	oxidoreductase-like protein	0.0065	0.0471	1
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0065	0.0471	0.3365
Schistosoma mansoni	hypothetical protein	0.0182	0.1724	1
Leishmania major	hypothetical protein, conserved	0.0039	0.0192	0.4078
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0065	0.0471	0.2731
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	oxidoreductase	0.0065	0.0471	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0192	0.1372
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0192	0.0192
Trypanosoma brucei	pteridine reductase 1	0.0065	0.0471	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0317	0.1839
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0065	0.0471	0.0471
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.0192	0.0192
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.0065	0.0471	0.0471
Wolbachia endosymbiont of Brugia malayi	Short-chain alcohol dehydrogenase family enzyme	0.0065	0.0471	0.0471
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0192	0.0192
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.0192	0.0192
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0192	0.1372
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0	0.5
Trypanosoma brucei	oxidoreductase-like protein	0.0065	0.0471	1
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0192	0.0192
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0317	0.2265
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0956	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0192	0.0192
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0065	0.0471	0.3365
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0065	0.0471	0.0471
Echinococcus granulosus	geminin	0.0182	0.1724	1
Onchocerca volvulus		0.0065	0.0471	1
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0956	1	1
Mycobacterium tuberculosis	Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase)	0.0065	0.0471	0.0471
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0317	0.1839
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0065	0.0471	1
Mycobacterium tuberculosis	Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase)	0.0065	0.0471	0.0471
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0065	0.0471	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0317	0.1839
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium leprae	POSSIBLE OXIDOREDUCTASE	0.0065	0.0471	0.0284
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Leishmania major	pteridine reductase 1	0.0065	0.0471	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0065	0.0471	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0247	0.242	0.242
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0192	0.0192
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0192	0.0192
Echinococcus multilocularis	geminin	0.0182	0.1724	1
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0192	0.4078
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0192	0.1372
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0065	0.0471	0.0471
Echinococcus multilocularis	muscleblind protein 1	0.0152	0.1399	0.8116
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0317	0.1839
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0065	0.0471	1
Mycobacterium ulcerans	20-beta-hydroxysteroid dehydrogenase FabG3	0.0065	0.0471	0.0471
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0065	0.0471	0.0471
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0192	0.1114
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0317	0.2265
Brugia malayi	Muscleblind-like protein	0.0152	0.1399	1
Brugia malayi	beta-lactamase family protein	0.0039	0.0192	0.1372
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0956	1	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium tuberculosis	Probable dehydrogenase/reductase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	short chain dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0065	0.0471	0.0471
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0956	1	1

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 651731