TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.342 | Formula: C16H12N2O5S
H donors: 1 H acceptors: 5 LogP: 1.96 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1Nc2c(/C/1=C\c1ccc(cc1)S(=O)(=O)C)cc(cc2)[N+](=O)[O-]
InChi: 1S/C16H12N2O5S/c1-24(22,23)12-5-2-10(3-6-12)8-14-13-9-11(18(20)21)4-7-15(13)17-16(14)19/h2-9H,1H3,(H,17,19)/b14-8+
InChiKey: JZAVUDVHWTUQAA-RIYZIHGNSA-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
Oryctolagus cuniculus	Cyclooxygenase-1	Starlite/ChEMBL	References
Oryctolagus cuniculus	Prostaglandin G/H synthase 2	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
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0156	1	1
Brugia malayi	Synaptic glycoprotein SC2	0.0022	0.0892	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0156	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Schistosoma mansoni	peroxidasin	0.0095	0.5855	1
Onchocerca volvulus	Dual oxidase homolog	0.0095	0.5855	1
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0022	0.0892	0.0892
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3562	0.5453
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0022	0.0892	0.0122
Onchocerca volvulus	Peroxidase homolog	0.0095	0.5855	1
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.3562	0.3409
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0022	0.0892	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0022	0.0892	1
Echinococcus granulosus	synaptic glycoprotein sc2	0.0022	0.0892	0.0122
Loa Loa (eye worm)	hypothetical protein	0.002	0.0724	0.0504
Brugia malayi	RNA binding protein	0.0061	0.3562	0.2979
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.3562	0.3409
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.5855	1
Brugia malayi	TAR-binding protein	0.0061	0.3562	0.2979
Giardia lamblia	Synaptic glycoprotein SC2	0.0022	0.0892	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5855	0.5479
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3562	0.5453
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5855	0.5479
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.5855	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0022	0.0892	0.016
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0022	0.0892	0.0892
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3562	0.5453
Plasmodium vivax	polyprenol reductase, putative	0.0022	0.0892	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0022	0.0892	0.0088
Echinococcus granulosus	tar DNA binding protein	0.0061	0.3562	0.5436
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0022	0.0892	0.0067
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0022	0.0892	0.0122
Schistosoma mansoni	chromosome region maintenance protein 1/exportin	0.0021	0.083	0.0038
Loa Loa (eye worm)	nuclear export factor CRM1	0.0014	0.0338	0.0109
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0022	0.0892	0.0122
Loa Loa (eye worm)	RNA binding protein	0.0061	0.3562	0.3409
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0156	1	1
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0156	1	1
Onchocerca volvulus	Peroxidase homolog	0.0095	0.5855	1
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.3562	0.5436
Brugia malayi	Peroxidasin	0.0095	0.5855	0.5479
Trichomonas vaginalis	chromosome region maintenance protein, putative	0.0021	0.0811	0.0811
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0156	1	1
Brugia malayi	hypothetical protein	0.0095	0.5855	0.5479
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5855	0.5479
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Mycobacterium ulcerans	hypothetical protein	0.0156	1	0.5
Onchocerca volvulus	Chorion peroxidase homolog	0.0095	0.5855	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5855	0.5479
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0892	0.0676
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Entamoeba histolytica	hypothetical protein	0.0022	0.0892	0.0088
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.3562	0.2979
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0022	0.0892	0.016
Onchocerca volvulus		0.0095	0.5855	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Trichomonas vaginalis	conserved hypothetical protein	0.0022	0.0892	0.0892
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0022	0.0892	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Onchocerca volvulus		0.0095	0.5855	1
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0022	0.0892	0.0067
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0156	1	1
Brugia malayi	Blistered cuticle protein 3	0.0095	0.5855	0.5479
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0022	0.0892	0.0892
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0022	0.0892	0.0892
Echinococcus granulosus	peroxidasin	0.0095	0.5855	1
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0022	0.0892	0.0067
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0156	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3562	0.5453
Trichomonas vaginalis	chromosome region maintenance protein, putative	0.0021	0.083	0.083
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.3562	0.5453
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.5855	0.5756
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0892	0.0676
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0156	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0022	0.0892	0.0892
Echinococcus multilocularis	peroxidasin	0.0095	0.5855	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.5855	0.5479
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0156	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.5855	0.5756
Schistosoma mansoni	peroxidasin	0.0095	0.5855	1
Plasmodium falciparum	polyprenol reductase, putative	0.0022	0.0892	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0095	0.5855	0.5756
Onchocerca volvulus		0.0095	0.5855	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.5855	0.5756
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.5855	0.5756
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0156	1	1
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0022	0.0892	1
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.5855	0.5756

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.5 uM	Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187	ChEMBL.	21055929
IC50 (binding)	= 3.29 uM	Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide	ChEMBL.	21055929
Inhibition (functional)	= 73.2 %	Analgesic activity in BALB/c mouse assessed as inhibition of acetic acid-induced writhing response for 15 mins at 20.88 mg/kg, po	ChEMBL.	21055929

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: CHEMBL1289342

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1264197