TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 296.359 | Formula: C18H13FOS
H donors: 0 H acceptors: 1 LogP: 4.67 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1sccc1c1ccc(cc1)C(=O)C
InChi: 1S/C18H13FOS/c1-12(20)13-2-4-14(5-3-13)17-10-11-21-18(17)15-6-8-16(19)9-7-15/h2-11H,1H3
InChiKey: VFJMPSQRCVUSOI-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	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
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.4644	0.7912	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0028	0.0039
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.4644	0.7912	1
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.1846	0.3113	0.3113
Loa Loa (eye worm)	uridine phosphorylase	0.1732	0.2917	0.4149
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0674	0.1101	0.1273
Echinococcus multilocularis	dihydrofolate reductase	0.1762	0.2967	0.2967
Echinococcus multilocularis	purine nucleoside phosphorylase	0.5862	1	1
Echinococcus granulosus	activated cdc42 kinase 1	0.0132	0.0172	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0013	0.0019
Schistosoma mansoni	methylthioadenosine phosphorylase	0.1732	0.2917	0.2917
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1762	0.2967	0.2918
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0028	0.0039
Mycobacterium tuberculosis	Conserved hypothetical protein	0.1732	0.2917	0.2867
Mycobacterium tuberculosis	Hypothetical protein	0.1732	0.2917	0.2867
Echinococcus granulosus	purine nucleoside phosphorylase	0.5862	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.413	0.7029	0.7029
Chlamydia trachomatis	dihydrofolate reductase	0.1762	0.2967	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.1732	0.2917	0.284
Echinococcus granulosus	purine nucleoside phosphorylase	0.5862	1	1
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0094	0.0107	0.0107
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.4644	0.7912	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.5862	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0013	0.0019
Schistosoma mansoni	uridine phosphorylase	0.1732	0.2917	0.2917
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.4644	0.7912	0.7889
Echinococcus multilocularis	transfer RNA-Thr	0.0132	0.0172	0.0172
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0039	0.0013	0.0013
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0039	0.0013	0.0013
Giardia lamblia	UPL-1	0.1732	0.2917	0.284
Brugia malayi	Dihydrofolate reductase	0.1762	0.2967	0.2967
Echinococcus multilocularis	purine nucleoside phosphorylase	0.5862	1	1
Echinococcus multilocularis	protein KINase family member (kin 25)	0.0056	0.0041	0.0041
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.1732	0.2917	0.2867
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.5862	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1732	0.2917	0.284
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1762	0.2967	0.2891
Schistosoma mansoni	purine nucleoside phosphorylase	0.5862	1	1
Treponema pallidum	uridine phosphorylase (udp)	0.4644	0.7912	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.5862	1	1
Echinococcus multilocularis	neuroglian	0.0039	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.413	0.7029	1
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.1846	0.3113	0.3038
Echinococcus granulosus	activated cdc42 kinase 1	0.0132	0.0172	0.0172
Leishmania major	methylthioadenosine phosphorylase, putative	0.1846	0.3113	1
Echinococcus granulosus	methylthioadenosine phosphorylase	0.1846	0.3113	0.3113
Echinococcus multilocularis	purine nucleoside phosphorylase	0.5862	1	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.5862	1	1
Echinococcus granulosus	uridine phosphorylase 1	0.1732	0.2917	0.2917
Echinococcus granulosus	purine nucleoside phosphorylase	0.5862	1	1
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0094	0.0107	0.0107
Schistosoma mansoni	vesicular amine transporter	0.0039	0.0013	0.0013
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1762	0.2967	0.2918
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0674	0.1101	0.3306
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.1732	0.2917	0.9348
Echinococcus granulosus	Immunoglobulin	0.0039	0.0013	0.0013
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.5862	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0013	0.0019
Schistosoma mansoni	tyrosine kinase	0.0056	0.0041	0.0041
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0094	0.0107	0.0107
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0094	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0159	0.0226
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.1732	0.2917	0.9348
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.5862	1	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0674	0.1101	0.1273
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0674	0.1101	0.3306
Trypanosoma brucei	uridine phosphorylase	0.1732	0.2917	0.9348
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.1846	0.3113	1
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.1846	0.3113	1
Toxoplasma gondii	phosphorylase family protein	0.1732	0.2917	0.36
Echinococcus granulosus	twitchin	0.0039	0.0013	0.0013
Echinococcus multilocularis	activated cdc42 kinase 1	0.0132	0.0172	0.0172
Plasmodium falciparum	purine nucleoside phosphorylase	0.4644	0.7912	1
Echinococcus granulosus	roundabout 2	0.0039	0.0013	0.0013
Echinococcus multilocularis	Immunoglobulin	0.0039	0.0013	0.0013
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0674	0.1101	0.1273
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.4644	0.7912	1
Leishmania major	nucleoside phosphorylase-like protein	0.1732	0.2917	0.9348
Schistosoma mansoni	protein kinase	0.0523	0.0843	0.0843
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.0523	0.0843	0.0843
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0094	0.0107	0.0107
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.1732	0.2917	0.284
Echinococcus granulosus	purine nucleoside phosphorylase	0.5862	1	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.1846	0.3113	1
Trichomonas vaginalis	conserved hypothetical protein	0.1732	0.2917	0.284
Echinococcus multilocularis	purine nucleoside phosphorylase	0.413	0.7029	0.7029
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.5862	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.1732	0.2917	0.284
Schistosoma mansoni	nephrin	0.0039	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0013	0.0019
Echinococcus granulosus	purine nucleoside phosphorylase	0.5862	1	1
Brugia malayi	dihydrofolate reductase family protein	0.1762	0.2967	0.2967
Echinococcus granulosus	neuroglian	0.0039	0.0013	0.0013
Schistosoma mansoni	dihydrofolate reductase	0.1762	0.2967	0.2967
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.413	0.7029	0.7029
Schistosoma mansoni	uridine phosphorylase	0.1732	0.2917	0.2917
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.1732	0.2917	0.284
Schistosoma mansoni	protein kinase	0.0523	0.0843	0.0843
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0172	0.0244
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0039	0.0013	0.0013
Echinococcus granulosus	dihydrofolate reductase	0.1762	0.2967	0.2967
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0039	0.0013	0.0013
Brugia malayi	Phosphoribosyl transferase domain containing protein	0.0094	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0013	0.0019
Onchocerca volvulus		0.0094	0.0107	0.0107
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0094	0.0107	0.0107
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.0523	0.0843	0.0843
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0047	0.0026	0.0038
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.5862	1	1
Brugia malayi	Protein kinase domain containing protein	0.0132	0.0172	0.0172
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0056	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0013	0.0019
Schistosoma mansoni	cell adhesion molecule	0.0039	0.0013	0.0013
Echinococcus granulosus	purine nucleoside phosphorylase	0.5862	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0674	0.1101	0.3306
Echinococcus multilocularis	Immunoglobulin	0.0039	0.0013	0.0013
Mycobacterium leprae	probable uridine phosphorylase	0.1732	0.2917	0.2867
Mycobacterium tuberculosis	Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase)	0.0114	0.0142	0.0073
Echinococcus multilocularis	purine nucleoside phosphorylase	0.5862	1	1
Echinococcus granulosus	defective proboscis extension response	0.0039	0.0013	0.0013
Loa Loa (eye worm)	dihydrofolate reductase	0.1762	0.2967	0.4221
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.5862	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0013	0.0019
Brugia malayi	hypothetical protein	0.0039	0.0013	0.0013
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0047	0.0026	0.0026
Schistosoma mansoni	methylthioadenosine phosphorylase	0.1846	0.3113	0.3113
Brugia malayi	Fibronectin type III domain containing protein	0.0039	0.0013	0.0013
Echinococcus granulosus	purine nucleoside phosphorylase	0.5862	1	1
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.1846	0.3113	0.4428
Brugia malayi	uridine phosphorylase family protein	0.1732	0.2917	0.2917
Toxoplasma gondii	phosphorylase family protein	0.1732	0.2917	0.36
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.1732	0.2917	0.9348
Toxoplasma gondii	Purine nucleoside phosphorylase	0.4644	0.7912	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.1846	0.3113	0.3113
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0013	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0013	0.0019
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.4644	0.7912	0.7889
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.1732	0.2917	0.284
Brugia malayi	MTAP	0.1846	0.3113	0.3113
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.1732	0.2917	0.284
Echinococcus multilocularis	roundabout 2	0.0039	0.0013	0.0013
Echinococcus granulosus	purine nucleoside phosphorylase	0.5862	1	1
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0039	0.0013	0.0013
Echinococcus multilocularis	uridine phosphorylase 1	0.1732	0.2917	0.2917
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.1732	0.2917	0.284
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0041	0.0058
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.1732	0.2917	0.284

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.75 uM	Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.75 uM	Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	> 30 uM	Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells	ChEMBL.	No reference
IC50 (binding)	> 30 uM	Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells	ChEMBL.	No reference
Ratio (binding)	< 0.02	Ratio of IC50 values against human COX-2 and COX-1	ChEMBL.	No reference
Ratio (binding)	< 0.02	Ratio of IC50 values against human COX-2 and COX-1	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: CHEMBL66821

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 110930