TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 502.54 | Formula: C23H26N4O7S
H donors: 1 H acceptors: 5 LogP: 3.4 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)Nc1ccc(cc1)/C(=C\c1ccc(cc1)S(=O)(=O)C)/C(=O)OCO/N=[N+](\N1CCCC1)/[O-]
InChi: 1S/C23H26N4O7S/c1-17(28)24-20-9-7-19(8-10-20)22(15-18-5-11-21(12-6-18)35(2,31)32)23(29)33-16-34-25-27(30)26-13-3-4-14-26/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,24,28)/b22-15+,27-25+
InChiKey: RROONBYRBMMETK-MDJVAVCCSA-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
Ovis aries	Cyclooxygenase-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
Echinococcus granulosus	rhodopsin orphan GPCR	0.0153	0	0.5
Echinococcus multilocularis	sex peptide receptor	0.0153	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0153	0	0.5
Echinococcus granulosus	G protein coupled receptor 139	0.0153	0	0.5
Schistosoma mansoni	amine GPCR	0.0153	0	0.5
Echinococcus granulosus	orexin receptor type 2	0.0153	0	0.5
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0153	0	0.5
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0153	0	0.5
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0153	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0153	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0153	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0153	0	0.5
Schistosoma mansoni	myosin xvIII	0.0153	0	0.5
Schistosoma mansoni	hypothetical protein	0.0153	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0153	0	0.5
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0153	0	0.5
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0153	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0153	0	0.5
Echinococcus granulosus	somatostatin receptor	0.0153	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0153	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0291	1	0.5
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0153	0	0.5
Schistosoma mansoni	hypothetical protein	0.0153	0	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0153	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0207	0.3914	0.3914
Echinococcus multilocularis	allatostatin A receptor	0.0153	0	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0291	1	1
Schistosoma mansoni	amine GPCR	0.0153	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0153	0	0.5
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0153	0	0.5
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0153	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0153	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0153	0	0.5
Schistosoma mansoni	hypothetical protein	0.0153	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0153	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0153	0	0.5
Leishmania major	cytochrome p450-like protein	0.0291	1	0.5
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0153	0	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0153	0	0.5
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0153	0	0.5
Schistosoma mansoni	amine GPCR	0.0153	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0153	0	0.5
Echinococcus granulosus	serotonin receptor	0.0153	0	0.5
Schistosoma mansoni	histamine h1 receptor	0.0153	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0153	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0153	0	0.5
Echinococcus granulosus	7TM GPCR rhodopsin	0.0153	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0153	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0153	0	0.5
Echinococcus granulosus	neuropeptide s receptor	0.0153	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0153	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0153	0	0.5
Echinococcus multilocularis	g-protein coupled receptor	0.0153	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0153	0	0.5
Echinococcus granulosus	neuropeptide FF receptor 2	0.0153	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0153	0	0.5
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0153	0	0.5
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0291	1	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus granulosus	dro:myosuppressin receptor	0.0153	0	0.5
Echinococcus granulosus	g-protein coupled receptor	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0153	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0291	1	0.5
Schistosoma mansoni	neuropeptide f receptor 76f	0.0153	0	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0291	1	0.5
Schistosoma mansoni	opsin-like receptor	0.0153	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0153	0	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0153	0	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0153	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0153	0	0.5
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0153	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0153	0	0.5
Echinococcus granulosus	fmrfamide receptor	0.0153	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0153	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0153	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0153	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.0153	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0153	0	0.5
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0153	0	0.5
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0153	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0153	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0153	0	0.5
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0153	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0153	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0153	0	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0153	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0153	0	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0153	0	0.5
Schistosoma mansoni	growth hormone secretagogue receptor	0.0153	0	0.5
Echinococcus granulosus	hypothetical protein	0.0153	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0153	0	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0153	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0153	0	0.5
Echinococcus multilocularis	dro:myosuppressin receptor	0.0153	0	0.5
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0153	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0153	0	0.5
Schistosoma mansoni	amine GPCR	0.0153	0	0.5
Echinococcus granulosus	sex peptide receptor	0.0153	0	0.5
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0153	0	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0291	1	1
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0153	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0153	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.0153	0	0.5
Echinococcus multilocularis	somatostatin receptor	0.0153	0	0.5
Echinococcus granulosus	7tm_1 domain containing protein	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0153	0	0.5
Echinococcus multilocularis	orexin receptor type 2	0.0153	0	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0153	0	0.5
Schistosoma mansoni	amine GPCR	0.0153	0	0.5
Echinococcus granulosus	allatostatin A receptor	0.0153	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0153	0	0.5
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0153	0	0.5
Echinococcus granulosus	neuropeptide receptor A26	0.0153	0	0.5
Echinococcus multilocularis	G protein coupled receptor 139	0.0153	0	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0291	1	1
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0153	0	0.5
Schistosoma mansoni	hypothetical protein	0.0153	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0153	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0153	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0153	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0153	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0153	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0153	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0153	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0153	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0153	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0153	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0153	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0153	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0153	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0153	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0153	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0153	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0291	1	1
Echinococcus granulosus	tm gpcr rhodopsin	0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Onchocerca volvulus		0.0153	0	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0153	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0153	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0153	0	0.5
Schistosoma mansoni	adenoreceptor	0.0153	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0153	0	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0153	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0153	0	0.5
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0153	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 9.9 %	Effect on nitric oxide release in pH 7.4 PBS buffer at 37 degC after 1.5 hrs	ChEMBL.	17764958
Activity (functional)	= 73 %	Effect on nitric oxide release in pH 7.4 PBS buffer in presence of rat serum at 37 degC after 1.5 hrs	ChEMBL.	17764958
IC50 (binding)	= 0.94 uM	Inhibition of ovine COX2 by enzyme immuno assay	ChEMBL.	17764958
IC50 (binding)	= 0.94 uM	Inhibition of ovine COX2 by enzyme immuno assay	ChEMBL.	17764958
IC50 (binding)	> 100 uM	Inhibition of ovine COX1 by enzyme immuno assay	ChEMBL.	17764958
IC50 (binding)	> 100 uM	Inhibition of ovine COX1 by enzyme immuno assay	ChEMBL.	17764958
Ratio IC50 (binding)	> 106	Selectivity index, ratio of IC50 for ovine COX1 to IC50 for ovine COX2	ChEMBL.	17764958

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: CHEMBL392114

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 451588