TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 327.358 | Formula: C16H13N3O3S
H donors: 0 H acceptors: 3 LogP: 3.14 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CSc1nc2ccc(cc2c(=O)n1Cc1ccccc1)[N+](=O)[O-]
InChi: 1S/C16H13N3O3S/c1-23-16-17-14-8-7-12(19(21)22)9-13(14)15(20)18(16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChiKey: XYUZCTRTHQOVDT-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
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.091	0.091
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0356	0.0356
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0356	0.0822
Brugia malayi	nuclear hormone receptor	0.0011	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0356	0.0356
Schistosoma mansoni	ap endonuclease	0.0019	0.091	0.21
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0356	0.0356
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0153	1	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4334	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.2975	0.2975
Brugia malayi	steroid hormone receptor	0.0011	0.0356	0.0356
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0356	0.0356
Schistosoma mansoni	ap endonuclease	0.0019	0.091	0.21
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0356	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4334	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4334	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0356	0.0822
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.091	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0356	0.0356
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0356	0.0356
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0356	0.0356
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0356	0.0356
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.2289	0.2289
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0356	0.0822
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.091	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0356	0.0356
Schistosoma mansoni	hypothetical protein	0.004	0.2289	0.5282
Echinococcus multilocularis	muscleblind protein	0.0153	1	1
Brugia malayi	TAR-binding protein	0.007	0.4334	0.4334
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0356	0.0356
Entamoeba histolytica	hypothetical protein	0.004	0.2289	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.091	0.091
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.4334	0.4334
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0356	0.0356
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.2975	0.6864
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0356	0.0356
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.2975	0.2975
Echinococcus multilocularis	tar DNA binding protein	0.007	0.4334	0.4334
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0356	0.0356
Entamoeba histolytica	hypothetical protein	0.004	0.2289	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0.0356	0.5
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.091	0.5
Schistosoma mansoni	coup transcription factor	0.0011	0.0356	0.0822
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0356	0.0356
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0356	0.0356
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0356	0.0356
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0356	0.0822
Loa Loa (eye worm)	RNA binding protein	0.007	0.4334	0.4334
Brugia malayi	RNA binding protein	0.007	0.4334	0.4334
Loa Loa (eye worm)	hypothetical protein	0.0153	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0356	0.0356
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0356	0.0356
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.4334	0.4334
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0.0356	0.5
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.091	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0356	0.0356
Toxoplasma gondii	exonuclease III APE	0.0019	0.091	0.5
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.091	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.2975	0.2975
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.091	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.2975	0.2975
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.2975	0.6864
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0356	0.0822
Echinococcus granulosus	tar DNA binding protein	0.007	0.4334	0.4334
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0356	0.0356
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.2289	0.5282
Loa Loa (eye worm)	TAR-binding protein	0.007	0.4334	0.4334
Echinococcus multilocularis	muscleblind protein 1	0.0153	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0356	0.0356
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0356	0.0356
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0356	0.0356
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0356	0.0822
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.2975	0.2975
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.091	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0356	0.0356
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.091	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0356	0.0356
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.091	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0356	0.0822
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.091	0.5
Onchocerca volvulus		0.0011	0.0356	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0356	0.0356
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0356	0.0356
Entamoeba histolytica	hypothetical protein	0.004	0.2289	1
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0356	0.0356
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0356	0.0356
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0356	0.0356
Brugia malayi	ecdysteroid receptor	0.0011	0.0356	0.0356
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0356	0.0356
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0356	0.0356
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0356	0.0356
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.2289	0.2289
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.091	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0356	0.0822
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0356	0.0356
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.2975	0.6864
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0356	0.0822
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0356	0.0356
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0356	0.0356
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0356	0.0356
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4334	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0356	0.0356
Entamoeba histolytica	hypothetical protein	0.004	0.2289	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0356	0.0356
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.091	0.091
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0356	0.0356
Schistosoma mansoni	tar DNA-binding protein	0.007	0.4334	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.091	0.5
Echinococcus granulosus	muscleblind protein	0.0153	1	1
Brugia malayi	hypothetical protein	0.004	0.2289	0.2289
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0356	0.0356
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0356	0.0822
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0356	0.0356
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0.0356	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.091	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0356	0.0356
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0356	0.0356
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0356	0.0822
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0356	0.0356
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.091	0.091
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0356	0.0356
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.2975	0.2975

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antifungal activity against Candida albicans at 200 ug/disk after 48 hrs by disk diffusion method	ChEMBL.	20350811
Activity (functional)		Antifungal activity against Candida albicans after 48 hrs by microdilution susceptibility method	ChEMBL.	20350811
DIZ (functional)		Antibacterial activity against Escherichia coli at 200 ug/disk after 24 hrs by disk diffusion method	ChEMBL.	20350811
IC50 (binding)		Inhibition of human DHFR after 2 mins	ChEMBL.	20350811
IC50 (binding)	= 30 uM	Inhibition of bovine DHFR after 2 mins	ChEMBL.	20350811

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: CHEMBL1090603

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 1116830