TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 295.241 | Formula: C15H11FNNaO3
H donors: 1 H acceptors: 3 LogP: 3.35 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: [O-]C(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)F.[Na+]
InChi: 1S/C15H12FNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
InChiKey: GIJJYJRCYXXNHJ-UHFFFAOYSA-M

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
Bos taurus	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
Schistosoma mansoni	hypothetical protein	0.0099	0.0023	0.0008
Mycobacterium ulcerans	arylamine N-acetyltransferase Nat	0.1277	0.2788	1
Brugia malayi	hypothetical protein	0.0099	0.0023	0.0037
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0099	0.0023	0.0105
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Echinococcus multilocularis	ribonuclease H1	0.0999	0.2135	1
Toxoplasma gondii	ribonuclease HI protein	0.0999	0.2135	0.5
Brugia malayi	RNase H family protein	0.0999	0.2135	1
Echinococcus granulosus	peroxidasin	0.0095	0.0015	0.0069
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0099	0.0023	0.0105
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.017	0.019	0.0605
Trichomonas vaginalis	ribonuclease H1, putative	0.0999	0.2135	1
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0999	0.2135	0.5
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0099	0.0023	0.0105
Schistosoma mansoni	phosphoglucomutase	0.0999	0.2135	0.2124
Loa Loa (eye worm)	alpha-L-fucosidase	0.0379	0.0681	1
Echinococcus granulosus	KRAB A domain containing protein	0.0099	0.0023	0.0105
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0099	0.0023	0.0105
Brugia malayi	hypothetical protein	0.0099	0.0023	0.0037
Mycobacterium ulcerans	alpha-L-fucosidase	0.0379	0.0681	0.1891
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0099	0.0023	0.0037
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Echinococcus multilocularis	peroxidasin	0.0095	0.0015	0.0069
Trypanosoma brucei	unspecified product	0.1098	0.2367	0.2349
Trypanosoma cruzi	ribonuclease H1, putative	0.0999	0.2135	1
Treponema pallidum	ribonuclease H (rnhA)	0.0999	0.2135	0.5
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0211	0.0285	0.1336
Echinococcus multilocularis	dihydrofolate reductase	0.017	0.019	0.0888
Schistosoma mansoni	dihydrofolate reductase	0.017	0.019	0.0175
Mycobacterium tuberculosis	Arylamine N-acetyltransferase Nat (arylamine acetylase)	0.1277	0.2788	1
Brugia malayi	reverse transcriptase	0.0099	0.0023	0.0037
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0099	0.0023	0.0105
Brugia malayi	dihydrofolate reductase family protein	0.017	0.019	0.0825
Brugia malayi	RNase H family protein	0.0999	0.2135	1
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0099	0.0023	0.0105
Schistosoma mansoni	alpha-l-fucosidase	0.0379	0.0681	0.0667
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.0379	0.0681	0.3189
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0099	0.0023	0.0105
Leishmania major	ribonuclease H1, putative	0.0999	0.2135	0.5
Schistosoma mansoni	phosphoglucomutase	0.0999	0.2135	0.2124
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0099	0.0023	0.0105
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0166	0.0182	0.0753
Loa Loa (eye worm)	dihydrofolate reductase	0.017	0.019	0.2626
Echinococcus granulosus	dihydrofolate reductase	0.017	0.019	0.0888
Brugia malayi	Zinc knuckle family protein	0.0099	0.0023	0.0037
Onchocerca volvulus	Ribonuclease H1 homolog	0.0999	0.2135	1
Brugia malayi	RNase H family protein	0.0999	0.2135	1
Trypanosoma brucei	ingi protein (ORF1)	0.1098	0.2367	0.2349
Echinococcus granulosus	ribonuclease H1	0.0999	0.2135	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Brugia malayi	reverse transcriptase	0.0099	0.0023	0.0037
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0166	0.0182	0.0753
Echinococcus granulosus	RNA directed DNA polymerase	0.0099	0.0023	0.0105
Onchocerca volvulus		0.0099	0.0023	0.0037
Giardia lamblia	Ribonuclease H	0.0999	0.2135	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Brugia malayi	hypothetical protein	0.0099	0.0023	0.0037
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0099	0.0023	0.0105
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.0023	0.0008
Brugia malayi	hypothetical protein	0.0099	0.0023	0.0037
Chlamydia trachomatis	dihydrofolate reductase	0.017	0.019	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0211	0.0285	0.0271
Brugia malayi	Zinc knuckle family protein	0.0099	0.0023	0.0037
Schistosoma mansoni	hypothetical protein	0.0099	0.0023	0.0008
Brugia malayi	Alpha-L-fucosidase family protein	0.0379	0.0681	0.3142
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0099	0.0023	0.0105
Onchocerca volvulus		0.0099	0.0023	0.0037
Schistosoma mansoni	scy1(yeast) protein kinase-like	0.0099	0.0023	0.0008
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Schistosoma mansoni	phosphoglucomutase	0.0999	0.2135	0.2124
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0099	0.0023	0.0105
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.017	0.019	0.5
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Brugia malayi	reverse transcriptase	0.0099	0.0023	0.0037
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Trypanosoma cruzi	ribonuclease H1, putative	0.0999	0.2135	1
Trypanosoma brucei	hypothetical protein, conserved	0.1098	0.2367	0.2349
Schistosoma mansoni	protein kinase	0.0099	0.0023	0.0008
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0099	0.0023	0.0105
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0211	0.0285	0.1336
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0099	0.0023	0.0105
Trypanosoma brucei	RNA helicase, putative	0.4352	1	1
Trypanosoma brucei	ribonuclease H1	0.0999	0.2135	0.2118
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0099	0.0023	0.0105
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.1098	0.2367	0.2349
Brugia malayi	Dihydrofolate reductase	0.017	0.019	0.0825
Echinococcus multilocularis	RNA directed DNA polymerase	0.0099	0.0023	0.0105
Brugia malayi	Pao retrotransposon peptidase family protein	0.0099	0.0023	0.0037
Trypanosoma brucei	ingi protein (ORF1)	0.1098	0.2367	0.2349
Echinococcus granulosus	fucosidase alpha L 1 tissue	0.0379	0.0681	0.3189

Activities

Activity type	Activity value	Assay description	Source	Reference
Change (functional)	= -36 %	Percent change in average volume of pleural fluid at a dose of 100 mg/kg and 5-h response by Evans blue-carrageenan induced pleural effusion assay.	ChEMBL.	6436487
Change (functional)	= -35 %	Percent change in average volume of pleural fluid at a dose 4 mg/kg of indomethacin and 5-h response is evaluated by Evans blue-carrageenan induced pleural effusion assay	ChEMBL.	6436487
Change (functional)	= 0 %	Percent change in avgerage volume of pleural fluid at a dose of 4.0 mg/kg and 5-h response by Evans blue-carrageenan induced pleural effusion assay.	ChEMBL.	6436487
IC50 (binding)	= 0.9 uM	Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles.	ChEMBL.	6436487
IC50 (binding)	= 0.9 uM	Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles.	ChEMBL.	6436487

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: CHEMBL283661

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 39677