TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.491 | Formula: C20H19FO3S2
H donors: 1 H acceptors: 3 LogP: 3.93 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1c(csc1C(O)(C)C)c1ccc(cc1)S(=O)(=O)C
InChi: 1S/C20H19FO3S2/c1-20(2,22)19-18(14-4-8-15(21)9-5-14)17(12-25-19)13-6-10-16(11-7-13)26(3,23)24/h4-12,22H,1-3H3
InChiKey: CFXPKVMPMGGWHX-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 2 (prostaglandin G/H synthase and cyclooxygenase)	Starlite/ChEMBL	No 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	protein jagged 1	0.0162	0.3121	0.3073
Onchocerca volvulus	Putative cubilin	0.0162	0.3121	0.277
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0064	0.1144	0.1082
Brugia malayi	Muscle positioning protein 4	0.0162	0.3121	0.3121
Echinococcus granulosus	Ca2 transporting ATPase plasma membrane	0.0013	0.0093	0.0024
Onchocerca volvulus		0.0502	1	1
Schistosoma mansoni	hypothetical protein	0.0162	0.3121	0.3073
Onchocerca volvulus	Neurogenic locus notch homolog	0.0162	0.3121	0.277
Brugia malayi	Calcium binding EGF domain containing protein	0.0162	0.3121	0.3121
Echinococcus multilocularis	Ca2+ transporting ATPase plasma membrane	0.0013	0.0093	0.0024
Onchocerca volvulus		0.0162	0.3121	0.277
Echinococcus multilocularis	calcium transporting atpase	0.0013	0.0093	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Echinococcus multilocularis	peroxidasin	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0069	0.0069
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0013	0.0093	0.0024
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0013	0.0093	0.0024
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0064	0.1144	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0162	0.3121	0.3073
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Schistosoma mansoni	septate junction protein	0.0162	0.3121	0.3073
Schistosoma mansoni	transmemberane protein	0.0064	0.1144	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Toxoplasma gondii	EGF family domain-containing protein	0.0162	0.3121	1
Loa Loa (eye worm)	notch protein	0.0162	0.3121	0.3121
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0162	0.3121	0.3073
Echinococcus multilocularis	protein jagged 1	0.0162	0.3121	0.3073
Brugia malayi	Animal haem peroxidase family protein	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0033	0.0509	0.0443
Onchocerca volvulus		0.0064	0.1144	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1144	0.1144
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0013	0.0093	1
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0013	0.0093	0.0077
Brugia malayi	EGF-like domain containing protein	0.0162	0.3121	0.3121
Echinococcus granulosus	nervana 2	0.0064	0.1144	0.1082
Onchocerca volvulus	Peroxidasin homolog	0.0502	1	1
Echinococcus multilocularis	plasma membrane calcium transporting ATPase	0.0013	0.0093	0.0024
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0029	0.0416	0.0416
Schistosoma mansoni	hypothetical protein	0.0162	0.3121	0.3073
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0013	0.0093	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0254	0.0254
Loa Loa (eye worm)	animal heme peroxidase	0.0502	1	1
Schistosoma mansoni	laminin gamma-3 chain	0.0162	0.3121	0.3073
Echinococcus granulosus	protein jagged 2	0.0162	0.3121	0.3073
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Echinococcus granulosus	neural cadherin	0.0162	0.3121	0.3073
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	blistered cuticle protein 3	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Echinococcus multilocularis	fibropellin Ia	0.0162	0.3121	0.3073
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.0033	0.0509	0.0443
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0013	0.0093	0.0024
Brugia malayi	notch-like transmembrane receptor	0.0162	0.3121	0.3121
Schistosoma mansoni	peroxidasin	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Schistosoma mansoni	notch	0.0162	0.3121	0.3073
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0064	0.1144	0.1082
Loa Loa (eye worm)	Notch2	0.0162	0.3121	0.3121
Brugia malayi	Membrane calcium atpase protein 3	0.0013	0.0093	0.0093
Brugia malayi	EGF-like domain containing protein	0.0162	0.3121	0.3121
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0013	0.0093	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0359	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Brugia malayi	EGF-like domain containing protein	0.0162	0.3121	0.3121
Schistosoma mansoni	notch	0.0162	0.3121	0.3073
Toxoplasma gondii	P-type ATPase4, putative	0.0013	0.0093	0.0077
Schistosoma mansoni	notch	0.0162	0.3121	0.3073
Echinococcus granulosus	fibropellin Ia	0.0162	0.3121	0.3073
Brugia malayi	Calcium binding EGF domain containing protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Onchocerca volvulus		0.0064	0.1144	0.0692
Brugia malayi	EGF-like domain containing protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Echinococcus multilocularis	nervana 2	0.0064	0.1144	0.1082
Schistosoma mansoni	slit	0.0162	0.3121	0.3073
Echinococcus multilocularis	protein jagged 2	0.0162	0.3121	0.3073
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.0013	0.0093	1
Echinococcus multilocularis	neural cadherin	0.0162	0.3121	0.3073
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.0033	0.0509	0.0443
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0013	0.0093	0.0024
Brugia malayi	EGF-like domain containing protein	0.0162	0.3121	0.3121
Brugia malayi	EGF-like domain containing protein	0.0162	0.3121	0.3121
Echinococcus multilocularis	nervana 2	0.0064	0.1144	0.1082
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0011	0.0069	0.7455
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0013	0.0093	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Brugia malayi	Delta serrate ligand family protein	0.0162	0.3121	0.3121
Plasmodium vivax	calcium-transporting ATPase, putative	0.0013	0.0093	0.5
Plasmodium falciparum	calcium-transporting ATPase	0.0013	0.0093	0.5
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0011	0.0069	0.7455
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0032	0.0485	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.0162	0.3121	0.3073
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0011	0.0069	0.7455
Echinococcus granulosus	nervana 2	0.0064	0.1144	0.1082
Brugia malayi	Animal haem peroxidase family protein	0.0502	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0013	0.0093	0.0077
Schistosoma mansoni	notch	0.0162	0.3121	0.3073
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0013	0.0093	0.5
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0013	0.0093	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0064	0.1144	0.1082
Echinococcus granulosus	neurogenic locus protein delta	0.0162	0.3121	0.3073
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0064	0.1144	0.1082
Echinococcus multilocularis	neurogenic locus protein delta	0.0162	0.3121	0.3073
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0509	0.0509
Schistosoma mansoni	hypothetical protein	0.0162	0.3121	0.3073
Brugia malayi	EGF-like domain containing protein	0.0162	0.3121	0.3121
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0064	0.1144	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Echinococcus granulosus	plasma membrane calcium transporting ATPase	0.0013	0.0093	0.0024
Onchocerca volvulus	Dual oxidase homolog	0.0502	1	1
Echinococcus granulosus	Na:K ATPase alpha subunit	0.0033	0.0509	0.0443
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0162	0.3121	0.277
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0013	0.0093	0.0024
Echinococcus granulosus	delta-like protein 1	0.0162	0.3121	0.3073
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0013	0.0093	0.0024
Leishmania major	calcium-transporting ATPase, putative	0.0013	0.0093	1
Leishmania major	calcium motive p-type ATPase, putative	0.0013	0.0093	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1144	0.1144
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0064	0.1144	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Echinococcus granulosus	nervana 2	0.0064	0.1144	0.1082
Onchocerca volvulus		0.0162	0.3121	0.277
Echinococcus multilocularis	notch	0.0162	0.3121	0.3073
Onchocerca volvulus	Chorion peroxidase homolog	0.0502	1	1
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0027	0.0393	0.5
Onchocerca volvulus	Slit protein homolog	0.0162	0.3121	0.277
Echinococcus granulosus	slit 2 protein	0.0162	0.3121	0.3073
Brugia malayi	Peroxidasin	0.0502	1	1
Echinococcus granulosus	peroxidasin	0.0502	1	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0013	0.0093	1
Onchocerca volvulus		0.0162	0.3121	0.277
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0064	0.1144	0.1082
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0013	0.0093	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Schistosoma mansoni	cell polarity protein	0.0162	0.3121	0.3073
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0064	0.1144	0.1082
Loa Loa (eye worm)	animal heme peroxidase	0.0502	1	1
Echinococcus multilocularis	protein jagged 1	0.0162	0.3121	0.3073
Echinococcus multilocularis	neurogenic locus notch protein	0.0162	0.3121	0.3073
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0064	0.1144	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Echinococcus granulosus	neurogenic locus notch protein	0.0162	0.3121	0.3073
Schistosoma mansoni	hypothetical protein	0.0162	0.3121	0.3073
Onchocerca volvulus	Peroxidase homolog	0.0502	1	1
Giardia lamblia	High cysteine protein	0.0162	0.3121	1
Brugia malayi	GCC2 and GCC3 family protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Echinococcus granulosus	notch	0.0162	0.3121	0.3073
Schistosoma mansoni	hypothetical protein	0.0162	0.3121	0.3073
Echinococcus granulosus	protein jagged 2	0.0162	0.3121	0.3073
Echinococcus granulosus	calcium transporting atpase	0.0013	0.0093	0.0024
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0162	0.3121	0.3073
Schistosoma mansoni	hypothetical protein	0.0162	0.3121	0.3073
Leishmania major	P-type ATPase, putative	0.0013	0.0093	1
Brugia malayi	Animal haem peroxidase family protein	0.0502	1	1
Brugia malayi	Cadherin domain containing protein	0.0162	0.3121	0.3121
Schistosoma mansoni	notch	0.0162	0.3121	0.3073
Onchocerca volvulus		0.0162	0.3121	0.277
Echinococcus multilocularis	nervana 2	0.0064	0.1144	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Schistosoma mansoni	notch	0.0162	0.3121	0.3073
Echinococcus granulosus	neurogenic locus notch protein	0.0162	0.3121	0.3073
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0013	0.0093	1
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0011	0.0069	0.7455
Plasmodium vivax	P-type ATPase4, putative	0.0013	0.0093	0.5
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Brugia malayi	Na,K-ATPase alpha subunit	0.0033	0.0509	0.0509
Brugia malayi	Animal haem peroxidase family protein	0.0502	1	1
Echinococcus granulosus	protein jagged 1	0.0162	0.3121	0.3073
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0011	0.0069	0.7455
Echinococcus multilocularis	nervana 2	0.0064	0.1144	0.1082
Schistosoma mansoni	peroxidasin	0.0502	1	1
Echinococcus granulosus	nervana 2	0.0064	0.1144	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Echinococcus multilocularis	slit 2 protein	0.0162	0.3121	0.3073
Loa Loa (eye worm)	animal heme peroxidase	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Onchocerca volvulus		0.0502	1	1
Onchocerca volvulus	Peroxidase homolog	0.0502	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0162	0.3121	0.3121
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0011	0.0069	0.7455
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0033	0.0509	0.0509
Onchocerca volvulus		0.0162	0.3121	0.277
Schistosoma mansoni	hypothetical protein	0.0162	0.3121	0.3073
Echinococcus multilocularis	neurogenic locus notch protein	0.0162	0.3121	0.3073
Onchocerca volvulus		0.0502	1	1
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0064	0.1144	0.1082
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0029	0.0416	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3121	0.3121
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0162	0.3121	0.3073
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0013	0.0093	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Brugia malayi	Cadherin domain containing protein	0.0162	0.3121	0.3121
Loa Loa (eye worm)	animal heme peroxidase	0.0502	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0162	0.3121	0.3121
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0064	0.1144	0.1082
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.0033	0.0509	0.1441
Brugia malayi	Blistered cuticle protein 3	0.0502	1	1
Schistosoma mansoni	calcium-transporting atpase 2 (atpase 2)	0.0013	0.0093	0.0024

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.9 uM	Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	= 5.9 uM	Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	> 50 uM	Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	> 50 uM	Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells	ChEMBL.	No reference
Ratio (binding)	> 8.5	Relative binding to COX-1 and COX-2 enzymes	ChEMBL.	No reference
Ratio (binding)	> 8.5	Relative binding to COX-1 and COX-2 enzymes	ChEMBL.	No reference

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: CHEMBL367778

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 303435