TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 291.369 | Formula: C14H17N3O2S
H donors: 2 H acceptors: 3 LogP: 2.09 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(cc(c1)C)Nc1cnccc1NS(=O)(=O)C
InChi: 1S/C14H17N3O2S/c1-10-6-11(2)8-12(7-10)16-14-9-15-5-4-13(14)17-20(3,18)19/h4-9,16H,1-3H3,(H,15,17)
InChiKey: GWZRAVGMSZQUBC-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 multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0197	0.4504	0.4305
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Onchocerca volvulus	Dual oxidase homolog	0.0032	0.0389	0.0041
Loa Loa (eye worm)	DR-78	0.0197	0.4504	0.4504
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0301	0.5
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0197	0.4504	0.4504
Brugia malayi	nuclear hormone receptor family member odr-7	0.0197	0.4504	0.4504
Onchocerca volvulus		0.0032	0.0389	0.0041
Schistosoma mansoni	peroxidasin	0.0032	0.0389	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Schistosoma mansoni	peroxidasin	0.0032	0.0389	0.0041
Brugia malayi	hypothetical protein	0.0028	0.0301	0.0301
Brugia malayi	hypothetical protein	0.0032	0.0389	0.0389
Brugia malayi	hypothetical protein	0.0197	0.4504	0.4504
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.035	0.035
Brugia malayi	nuclear receptor RXR	0.0197	0.4504	0.4504
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0301	0.5
Loa Loa (eye worm)	nuclear hormone receptor	0.0197	0.4504	0.4504
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Brugia malayi	Nuclear hormone receptor-like 1	0.022	0.5092	0.5092
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Schistosoma mansoni	nuclear receptor nhr-48	0.0197	0.4504	0.4305
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0197	0.4504	0.4305
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Onchocerca volvulus	Peroxidasin homolog	0.0032	0.0389	0.0041
Brugia malayi	Blistered cuticle protein 3	0.0032	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.022	0.5092	0.5092
Brugia malayi	nuclear receptor RXR	0.022	0.5092	0.5092
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.022	0.5092	0.5092
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0197	0.4504	0.4305
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0301	0.5
Echinococcus multilocularis	peroxidasin	0.0032	0.0389	0.0041
Onchocerca volvulus	Peroxidasin homolog	0.0032	0.0389	0.0041
Brugia malayi	hypothetical protein	0.022	0.5092	0.5092
Schistosoma mansoni	nuclear hormone receptor	0.0197	0.4504	0.4305
Onchocerca volvulus		0.0197	0.4504	0.4305
Brugia malayi	ecdysone receptor	0.0197	0.4504	0.4504
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0197	0.4504	0.4504
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0197	0.4504	0.4305
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Loa Loa (eye worm)	intermediate filament protein	0.003	0.035	0.035
Brugia malayi	tailless protein	0.0197	0.4504	0.4504
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.022	0.5092	0.4915
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.0389	0.0389
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0197	0.4504	0.4504
Schistosoma mansoni	nuclear receptor	0.0197	0.4504	0.4305
Onchocerca volvulus	Chorion peroxidase homolog	0.0032	0.0389	0.0041
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Echinococcus granulosus	nuclear receptor nhr 48	0.0197	0.4504	0.4305
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.022	0.5092	0.4915
Brugia malayi	nuclear receptor NHR-88	0.0197	0.4504	0.4504
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Onchocerca volvulus		0.0197	0.4504	0.4305
Loa Loa (eye worm)	hypothetical protein	0.022	0.5092	0.5092
Brugia malayi	Nuclear hormone receptor E75	0.0197	0.4504	0.4504
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.035	0.035
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0301	0.0301
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0197	0.4504	0.4305
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Leishmania major	hypothetical protein, conserved	0.0028	0.0301	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.022	0.5092	0.5092
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0197	0.4504	0.4305
Echinococcus multilocularis	nuclear receptor nhr 48	0.0197	0.4504	0.4305
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0197	0.4504	0.4305
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0301	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.003	0.035	0.035
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.0389	0.0389
Brugia malayi	nuclear hormone receptor	0.0197	0.4504	0.4504
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Schistosoma mansoni	nuclear receptor	0.0197	0.4504	0.4305
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.0389	0.0389
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0197	0.4504	0.4305
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0389	0.0389
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0197	0.4504	0.4305
Brugia malayi	intermediate filament protein	0.003	0.035	0.035
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Brugia malayi	hypothetical protein	0.0197	0.4504	0.4504
Brugia malayi	hypothetical protein	0.022	0.5092	0.5092
Schistosoma mansoni	nuclear hormone receptor	0.0197	0.4504	0.4305
Loa Loa (eye worm)	blistered cuticle protein 3	0.0032	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Brugia malayi	orphan nuclear receptor NR2E1	0.0197	0.4504	0.4504
Onchocerca volvulus	Peroxidase homolog	0.0032	0.0389	0.0041
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.0389	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0197	0.4504	0.4305
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.022	0.5092	0.4915
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0197	0.4504	0.4305
Loa Loa (eye worm)	hypothetical protein	0.022	0.5092	0.5092
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0301	0.5
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Brugia malayi	hypothetical protein	0.0018	0.0051	0.0051
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0301	0.5
Loa Loa (eye worm)	hypothetical protein	0.0197	0.4504	0.4504
Onchocerca volvulus		0.0032	0.0389	0.0041
Brugia malayi	conserved hypotetical protein	0.0197	0.4504	0.4504
Onchocerca volvulus	Peroxidase homolog	0.0032	0.0389	0.0041
Brugia malayi	nuclear receptor NHR-67	0.0197	0.4504	0.4504
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0301	0.5
Echinococcus granulosus	peroxidasin	0.0032	0.0389	0.0041
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0389	0.0389
Brugia malayi	Peroxidasin	0.0032	0.0389	0.0389
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0197	0.4504	0.4305
Schistosoma mansoni	zinc finger protein	0.0197	0.4504	0.4305
Loa Loa (eye worm)	hypothetical protein	0.022	0.5092	0.5092
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0389	0.0389
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0389	0.0389
Echinococcus granulosus	thyroid hormone receptor alpha	0.0197	0.4504	0.4305
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0197	0.4504	0.4305
Brugia malayi	Nuclear hormone receptor E75	0.0197	0.4504	0.4504
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0197	0.4504	0.4504
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0389	0.0389
Brugia malayi	Nuclear hormone receptor-like 1	0.022	0.5092	0.5092
Onchocerca volvulus		0.0032	0.0389	0.0041
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.022	0.5092	0.4915

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14.93 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)	> 100 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: CHEMBL3113230

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 1834293