TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 289.353 | Formula: C14H15N3O2S
H donors: 2 H acceptors: 3 LogP: 1.91 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=S(=O)(C1CC1)Nc1ccncc1Nc1ccccc1
InChi: 1S/C14H15N3O2S/c18-20(19,12-6-7-12)17-13-8-9-15-10-14(13)16-11-4-2-1-3-5-11/h1-5,8-10,12,16H,6-7H2,(H,15,17)
InChiKey: OUBIEBXGDGVTFB-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	Starlite/ChEMBL	References

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	guanine nucleotide binding protein Gs subunit	0.0048	0.7362	1
Onchocerca volvulus		0.003	0.4403	0.9336
Trichomonas vaginalis	helicase, putative	0.0007	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.4638	0.5761
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Schistosoma mansoni	cpg binding protein	0.003	0.4403	0.4403
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.7362	0.7362
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.4638	0.5748
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Echinococcus multilocularis	neurogenic locus protein delta	0.001	0.11	0.0668
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0956	0.0453
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Onchocerca volvulus	Peroxidase homolog	0.0032	0.4638	1
Echinococcus granulosus	neurogenic locus notch protein	0.001	0.11	0.0668
Schistosoma mansoni	notch	0.001	0.11	0.11
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Echinococcus granulosus	protein jagged 1	0.001	0.11	0.0668
Onchocerca volvulus	Peroxidase homolog	0.0032	0.4638	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Brugia malayi	Delta serrate ligand family protein	0.001	0.11	0.0255
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.4638	0.5761
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0542	1
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.4638	0.5748
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.4638	0.5761
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.7362	0.7362
Echinococcus multilocularis	fat cadherin tumor suppressor	0.001	0.11	0.0668
Echinococcus multilocularis	neurogenic locus protein delta	0.001	0.11	0.0668
Brugia malayi	Cadherin domain containing protein	0.001	0.11	0.0255
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.4638	0.5748
Schistosoma mansoni	slit	0.001	0.11	0.11
Echinococcus granulosus	fibropellin Ia	0.001	0.11	0.0668
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.7362	1
Onchocerca volvulus		0.0032	0.4638	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.7362	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Echinococcus multilocularis	slit 2 protein	0.001	0.11	0.0668
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.001	0.11	0.11
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.4638	0.5761
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Brugia malayi	Muscle positioning protein 4	0.001	0.11	0.0255
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Onchocerca volvulus		0.0032	0.4638	1
Echinococcus granulosus	protein jagged 1	0.001	0.11	0.0668
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.7362	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.001	0.11	0.0668
Echinococcus granulosus	cpg binding protein	0.0032	0.4688	0.6015
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Brugia malayi	EGF-like domain containing protein	0.001	0.11	0.0255
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Onchocerca volvulus		0.0032	0.4638	1
Schistosoma mansoni	hypothetical protein	0.001	0.11	0.11
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Brugia malayi	EGF-like domain containing protein	0.001	0.11	0.0255
Schistosoma mansoni	cell polarity protein	0.001	0.11	0.11
Echinococcus granulosus	slit 2 protein	0.001	0.11	0.0668
Echinococcus granulosus	neurogenic locus protein delta	0.001	0.11	0.0668
Brugia malayi	EGF-like domain containing protein	0.001	0.11	0.0255
Echinococcus multilocularis	protein jagged 1	0.001	0.11	0.0668
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Loa Loa (eye worm)	notch protein	0.001	0.11	0.0225
Schistosoma mansoni	hypothetical protein	0.001	0.11	0.11
Brugia malayi	Blistered cuticle protein 3	0.0032	0.4638	0.5761
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.4403	0.5381
Echinococcus granulosus	notch	0.001	0.11	0.0668
Brugia malayi	Calcium binding EGF domain containing protein	0.001	0.11	0.0255
Brugia malayi	Peroxidasin	0.0032	0.4638	0.5761
Echinococcus multilocularis	protein jagged 2	0.001	0.11	0.0668
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Loa Loa (eye worm)	blistered cuticle protein 3	0.0032	0.4638	0.5748
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Onchocerca volvulus	Peroxidasin homolog	0.0032	0.4638	1
Echinococcus granulosus	delta-like protein 1	0.001	0.11	0.0668
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.7362	1
Echinococcus multilocularis	neurogenic locus notch protein	0.001	0.11	0.0668
Echinococcus multilocularis	peroxidasin	0.0032	0.4638	0.5941
Onchocerca volvulus	Chorion peroxidase homolog	0.0032	0.4638	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Echinococcus granulosus	peroxidasin	0.0032	0.4638	0.5941
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Schistosoma mansoni	notch	0.001	0.11	0.11
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.4638	0.5748
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Schistosoma mansoni	notch	0.001	0.11	0.11
Echinococcus multilocularis	neurogenic locus notch protein	0.001	0.11	0.0668
Schistosoma mansoni	septate junction protein	0.001	0.11	0.11
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.001	0.11	0.0255
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Echinococcus multilocularis	protein jagged 1	0.001	0.11	0.0668
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Schistosoma mansoni	hypothetical protein	0.001	0.11	0.11
Brugia malayi	Calcium binding EGF domain containing protein	0.001	0.11	0.0255
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0956	0.0453
Schistosoma mansoni	hypothetical protein	0.001	0.11	0.11
Onchocerca volvulus	Dual oxidase homolog	0.0032	0.4638	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Brugia malayi	EGF-like domain containing protein	0.001	0.11	0.0255
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0542	1
Schistosoma mansoni	cpg binding protein	0.0032	0.4688	0.4688
Schistosoma mansoni	cpg binding protein	0.0032	0.4688	0.4688
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.7362	1
Schistosoma mansoni	hypothetical protein	0.001	0.11	0.11
Echinococcus multilocularis	neural cadherin	0.001	0.11	0.0668
Brugia malayi	CXXC zinc finger family protein	0.003	0.4403	0.5396
Schistosoma mansoni	laminin gamma-3 chain	0.001	0.11	0.11
Echinococcus multilocularis	notch	0.001	0.11	0.0668
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.7362	0.7362
Echinococcus granulosus	protein jagged 2	0.001	0.11	0.0668
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Echinococcus multilocularis	cpg binding protein	0.0032	0.4688	0.6015
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Brugia malayi	EGF-like domain containing protein	0.001	0.11	0.0255
Schistosoma mansoni	peroxidasin	0.0032	0.4638	0.4638
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Loa Loa (eye worm)	Notch2	0.001	0.11	0.0225
Schistosoma mansoni	notch	0.001	0.11	0.11
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Echinococcus granulosus	protein jagged 2	0.001	0.11	0.0668
Echinococcus granulosus	neurogenic locus notch protein 4	0.001	0.11	0.0668
Echinococcus granulosus	neurogenic locus notch protein	0.001	0.11	0.0668
Echinococcus multilocularis	fibropellin Ia	0.001	0.11	0.0668
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Loa Loa (eye worm)	hypothetical protein	0.001	0.11	0.0225
Schistosoma mansoni	hypothetical protein	0.001	0.11	0.11
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0651	0.0651
Brugia malayi	GCC2 and GCC3 family protein	0.001	0.11	0.0255
Schistosoma mansoni	notch	0.001	0.11	0.11
Brugia malayi	notch-like transmembrane receptor	0.001	0.11	0.0255
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.4638	0.5761
Giardia lamblia	High cysteine protein	0.001	0.11	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4638	0.5748
Brugia malayi	Cadherin domain containing protein	0.001	0.11	0.0255
Brugia malayi	Calcium binding EGF domain containing protein	0.001	0.11	0.0255
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.8869	1
Schistosoma mansoni	peroxidasin	0.0032	0.4638	0.4638
Onchocerca volvulus	Peroxidasin homolog	0.0032	0.4638	1
Schistosoma mansoni	hypothetical protein	0.001	0.11	0.11
Brugia malayi	hypothetical protein	0.0032	0.4638	0.5761
Echinococcus granulosus	neural cadherin	0.001	0.11	0.0668
Brugia malayi	EGF-like domain containing protein	0.001	0.11	0.0255
Brugia malayi	EGF-like domain containing protein	0.001	0.11	0.0255
Schistosoma mansoni	notch	0.001	0.11	0.11

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.61 uM	Inhibition of COX-1 in human whole blood assessed as thromboxane B2 level in serum after 5 mins by enzyme immunoassay	ChEMBL.	24440378
IC50 (binding)	= 35.09 uM	Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay	ChEMBL.	24440378

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: CHEMBL3113228

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 1834291