TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 377.372 | Formula: C16H15N3O6S
H donors: 0 H acceptors: 3 LogP: 2.97 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COCCn1c(=NC(=O)c2ccc(o2)[N+](=O)[O-])sc2c1ccc(c2)OC
InChi: 1S/C16H15N3O6S/c1-23-8-7-18-11-4-3-10(24-2)9-13(11)26-16(18)17-15(20)12-5-6-14(25-12)19(21)22/h3-6,9H,7-8H2,1-2H3/b17-16-
InChiKey: TUOFMKFDZRLTHM-MSUUIHNZSA-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
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.1783	0.6786
Brugia malayi	hypothetical protein	0.0035	0.0535	0.061
Loa Loa (eye worm)	PHD-finger family protein	0.0044	0.0703	0.0802
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0289	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.073	0.2777
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0063	0.1099	0.4328
Loa Loa (eye worm)	hypothetical protein	0.0017	0.017	0.0194
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0134	0.2539	0.2897
Schistosoma mansoni	hypothetical protein	0.0044	0.0703	0.2767
Brugia malayi	RNA recognition motif domain containing protein	0.0134	0.2539	0.2897
Echinococcus granulosus	zinc finger protein	0.0041	0.0657	0.2501
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0779	0.2966
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2539	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.066	0.2512
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0289	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.066	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0289	0.033
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.1783	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.073	0.0833
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.066	0.2512
Schistosoma mansoni	hypothetical protein	0.0035	0.0535	0.2105
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0099	0.1832	0.6973
Loa Loa (eye worm)	hypothetical protein	0.0149	0.2856	0.3259
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0289	0.033
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2539	1
Schistosoma mansoni	hypothetical protein	0.004	0.0629	0.2479
Brugia malayi	Pre-SET motif family protein	0.0063	0.1099	0.1254
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0289	0.5
Onchocerca volvulus		0.0063	0.1099	0.0834
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0289	0.033
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2539	1
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2539	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0036	0.0549	0.2161
Echinococcus multilocularis	expressed conserved protein	0.0091	0.1664	0.6332
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.073	0.0833
Loa Loa (eye worm)	bromodomain containing protein	0.0037	0.0575	0.0656
Loa Loa (eye worm)	hypothetical protein	0.0017	0.017	0.0194
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0048	0.0785	0.3091
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.017	0.139
Brugia malayi	RNA binding protein	0.0134	0.2539	0.2897
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0289	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0289	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0535	0.2034
Trichomonas vaginalis	set domain proteins, putative	0.0499	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.017	0.0194
Entamoeba histolytica	hypothetical protein	0.0035	0.0535	0.1641
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0289	0.033
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0439	0.8764	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.085	0.097
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.073	0.2777
Brugia malayi	Pre-SET motif family protein	0.0439	0.8764	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0535	0.1641
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0289	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0133	0.2523	0.2879
Schistosoma mansoni	hypothetical protein	0.004	0.0629	0.2479
Schistosoma mansoni	zinc finger protein	0.0032	0.0473	0.1864
Schistosoma mansoni	bromodomain containing protein	0.0133	0.2536	0.9989
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0535	0.2034
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0048	0.0785	0.2987
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0289	1
Echinococcus granulosus	tar DNA binding protein	0.0134	0.2539	0.9664
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1465	0.1672
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0099	0.1832	0.7216
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0126	0.2382	0.9067
Trypanosoma brucei	ISWI complex protein	0.0032	0.0473	0.5
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.017	0.5
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.1783	0.2035
Loa Loa (eye worm)	TAR-binding protein	0.0134	0.2539	0.2897
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.073	0.2777
Echinococcus granulosus	fetal alzheimer antigen falz	0.0048	0.0785	0.2987
Plasmodium vivax	SET domain protein, putative	0.0063	0.1099	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.073	0.2874
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0076	0.136	0.5178
Brugia malayi	Bromodomain containing protein	0.0158	0.304	0.3469
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.066	0.0753
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.066	0.2512
Brugia malayi	TAR-binding protein	0.0134	0.2539	0.2897
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1783	0.2035
Echinococcus multilocularis	protein patched	0.0041	0.066	0.2512
Brugia malayi	CHE-14 protein	0.0041	0.066	0.0753
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.1814	0.7143
Brugia malayi	MH2 domain containing protein	0.0133	0.2523	0.2879
Loa Loa (eye worm)	hypothetical protein	0.0017	0.017	0.0194
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0289	0.033
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0063	0.1099	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.2539	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0289	1
Schistosoma mansoni	hypothetical protein	0.004	0.0629	0.2479
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1567	0.1788
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.1099	0.4328
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0036	0.0549	0.2089
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.017	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0099	0.1832	0.6973
Trypanosoma cruzi	ISWI complex protein	0.0032	0.0473	0.5
Schistosoma mansoni	zinc finger protein	0.0041	0.0657	0.2588
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.073	0.2874
Leishmania major	hypothetical protein, conserved	0.0032	0.0473	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0133	0.2523	0.2879
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0061	0.1052	0.4003
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0535	0.2105
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.073	0.2874
Entamoeba histolytica	hypothetical protein	0.0035	0.0535	0.1641
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0289	1
Brugia malayi	Bromodomain containing protein	0.0081	0.1462	0.1668
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0289	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0289	1
Echinococcus granulosus	expressed conserved protein	0.0091	0.1664	0.6332
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0076	0.136	0.5178
Entamoeba histolytica	hypothetical protein	0.0035	0.0535	0.1641
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	0.2627	1
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0036	0.0549	0.2089
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1832	0.2091
Echinococcus multilocularis	zinc finger protein	0.0041	0.0657	0.2501
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0289	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0099	0.1832	0.7216
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0063	0.1099	0.4183
Loa Loa (eye worm)	hypothetical protein	0.009	0.1649	0.1882
Echinococcus granulosus	Niemann Pick C1 protein	0.0138	0.2627	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.017	0.0194
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0036	0.0549	0.2161
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0126	0.2382	0.9067
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.073	0.2777
Schistosoma mansoni	hypothetical protein	0.0032	0.0473	0.1864
Trypanosoma cruzi	ISWI complex protein	0.0032	0.0473	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0134	0.2539	0.9664
Schistosoma mansoni	hypothetical protein	0.004	0.0629	0.2479
Brugia malayi	PHD-finger family protein	0.0053	0.0887	0.1012
Schistosoma mansoni	patched 1	0.0041	0.066	0.2599
Loa Loa (eye worm)	RNA binding protein	0.0134	0.2539	0.2897
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0289	0.033
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.1783	0.6786

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 621131