TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 393.383 | Formula: C18H14F3N3O2S
H donors: 1 H acceptors: 4 LogP: 3.9 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: FC(c1nc(Nc2ccccc2)nc(c1)c1ccc(cc1)S(=O)(=O)C)(F)F
InChi: 1S/C18H14F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)15-11-16(18(19,20)21)24-17(23-15)22-13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23,24)
InChiKey: YBTJEHRYMDVKAS-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	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
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Leishmania major	cathepsin L-like protease	0.2864	0.6251	1
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1667	0.3093	0.3093
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.211	0.4261	0.4261
Echinococcus granulosus	cathepsin l1	0.211	0.4261	0.4261
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1667	0.3093	0.298
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0722	0.0601	0.0601
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0575	0.0211	0.0682
Loa Loa (eye worm)	hypothetical protein	0.1446	0.2509	0.2509
Brugia malayi	Papain family cysteine protease containing protein	0.1159	0.1752	0.1752
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0705	0.0556	0.1796
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0664	0.0447	0.0447
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1446	0.2509	0.5889
Entamoeba histolytica	cysteine proteinase, putative	0.1159	0.1752	0.4111
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0625	0.0345	0.0809
Loa Loa (eye worm)	hypothetical protein	0.0664	0.0447	0.0447
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0722	0.0601	0.141
Plasmodium vivax	unspecified product	0.1159	0.1752	0.4111
Plasmodium vivax	vivapain-2	0.211	0.4261	1
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Schistosoma mansoni	cathepsin F (C01 family)	0.211	0.4261	0.4261
Onchocerca volvulus		0.211	0.4261	1
Schistosoma mansoni	cathepsin F (C01 family)	0.211	0.4261	0.4261
Entamoeba histolytica	cysteine proteinase, putative	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Leishmania major	cathepsin L-like protease	0.211	0.4261	0.37
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.211	0.4261	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0664	0.0447	0.0447
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
Toxoplasma gondii	cathepsin CPC1	0.0705	0.0556	0.0851
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Loa Loa (eye worm)	hypothetical protein	0.1446	0.2509	0.2509
Echinococcus multilocularis	cathepsin L cysteine protease	0.211	0.4261	0.4261
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.211	0.4261	1
Entamoeba histolytica	cysteine proteinase, putative	0.1446	0.2509	0.5889
Echinococcus granulosus	cathepsin l1	0.1446	0.2509	0.2509
Echinococcus multilocularis	cysteine protease	0.211	0.4261	0.4261
Toxoplasma gondii	cathepsin B	0.1667	0.3093	0.7115
Loa Loa (eye worm)	fibroinase	0.211	0.4261	0.4261
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0722	0.0601	0.0601
Entamoeba histolytica	cysteine proteinase, putative	0.1159	0.1752	0.4111
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1159	0.1752	0.1752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Entamoeba histolytica	cysteine protease, putative	0.211	0.4261	1
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
Trypanosoma cruzi	major cysteine proteinase, putative	0.1249	0.199	0.199
Onchocerca volvulus		0.211	0.4261	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0664	0.0447	0.0447
Plasmodium vivax	unspecified product	0.0664	0.0447	0.1048
Brugia malayi	Cathepsin L-like precursor	0.0664	0.0447	0.0447
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Trypanosoma cruzi	cysteine peptidase, putative	0.211	0.4261	0.4261
Entamoeba histolytica	cysteine proteinase 1, putative	0.1159	0.1752	0.4111
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1159	0.1752	0.1752
Schistosoma mansoni	cathepsin F (C01 family)	0.1446	0.2509	0.2509
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Echinococcus multilocularis	cathepsin b	0.4285	1	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.1159	0.1752	0.4111
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4285	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1159	0.1752	0.4111
Schistosoma mansoni	cathepsin s	0.0664	0.0447	0.0447
Onchocerca volvulus		0.1446	0.2509	0.5889
Echinococcus granulosus	cysteine protease	0.1159	0.1752	0.1752
Leishmania major	cathepsin L-like protease	0.211	0.4261	0.37
Loa Loa (eye worm)	hypothetical protein	0.211	0.4261	0.4261
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Echinococcus multilocularis	cathepsin L	0.1159	0.1752	0.1752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Plasmodium vivax	vivapain-1	0.1159	0.1752	0.4111
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Loa Loa (eye worm)	cathepsin B	0.1667	0.3093	0.3093
Trypanosoma cruzi	cysteine peptidase, putative	0.2864	0.6251	0.6251
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0705	0.0556	0.1304
Loa Loa (eye worm)	hypothetical protein	0.1446	0.2509	0.2509
Giardia lamblia	Cathepsin B precursor	0.0722	0.0601	0.1942
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Leishmania major	cathepsin L-like protease	0.211	0.4261	0.37
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4285	1	1
Loa Loa (eye worm)	hypothetical protein	0.0664	0.0447	0.0447
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4285	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1159	0.1752	0.4111
Echinococcus granulosus	cathepsin b	0.4285	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Onchocerca volvulus		0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0722	0.0601	0.141
Brugia malayi	Papain family cysteine protease containing protein	0.211	0.4261	0.4261
Toxoplasma gondii	cathepsin CPL	0.211	0.4261	1
Plasmodium vivax	vivapain-2	0.211	0.4261	1
Onchocerca volvulus		0.211	0.4261	1
Leishmania major	cysteine peptidase A (CPA)	0.211	0.4261	0.37
Brugia malayi	cathepsin L-like precursor	0.1446	0.2509	0.2509
Brugia malayi	Cathepsin L-like precursor	0.1446	0.2509	0.2509
Trypanosoma cruzi	cruzipain precursor, putative	0.2864	0.6251	0.6251
Trypanosoma cruzi	cysteine peptidase, putative	0.2864	0.6251	0.6251
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Giardia lamblia	Cathepsin B precursor	0.1667	0.3093	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.211	0.4261	0.4261
Trypanosoma cruzi	cysteine proteinase, putative	0.1159	0.1752	0.1752
Onchocerca volvulus		0.211	0.4261	1
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Leishmania major	cathepsin L-like protease	0.2864	0.6251	1
Echinococcus granulosus	cathepsin L cysteine protease	0.1159	0.1752	0.1752
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1667	0.3093	0.3093
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0705	0.0556	0.1304
Loa Loa (eye worm)	ctsf protein	0.211	0.4261	0.4261
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0705	0.0556	0.1304
Entamoeba histolytica	cysteine proteinase 2	0.1159	0.1752	0.4111
Leishmania major	cathepsin L-like protease	0.2864	0.6251	1
Trypanosoma cruzi	cysteine proteinase, putative	0.1159	0.1752	0.1752
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1667	0.3093	0.7258
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.1159	0.1752	0.1752
Loa Loa (eye worm)	cysteine protease	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1446	0.2509	0.5889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0722	0.0601	0.141
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0705	0.0556	0.0851
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1446	0.2509	0.2509
Plasmodium vivax	vivapain-3	0.1159	0.1752	0.4111
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0705	0.0556	0.0556
Trypanosoma cruzi	cysteine peptidase, putative	0.2864	0.6251	0.6251
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0575	0.0211	0.0495
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0664	0.0447	0.0447
Onchocerca volvulus	Cathepsin F homolog	0.211	0.4261	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0575	0.0211	0.0682
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.22	0.4499	0.4499
Echinococcus granulosus	cathepsin L	0.1159	0.1752	0.1752
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.211	0.4261	1
Echinococcus multilocularis	cysteine protease	0.211	0.4261	0.4261
Leishmania major	cathepsin L-like protease	0.211	0.4261	0.37
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Loa Loa (eye worm)	hypothetical protein	0.4285	1	1
Giardia lamblia	Cathepsin B precursor	0.1667	0.3093	1
Onchocerca volvulus	Cathepsin L homolog	0.211	0.4261	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0575	0.0211	0.0495
Onchocerca volvulus		0.211	0.4261	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1159	0.1752	0.1752
Giardia lamblia	Cathepsin B precursor	0.1667	0.3093	1
Brugia malayi	Papain family cysteine protease containing protein	0.1159	0.1752	0.1752
Echinococcus granulosus	cathepsin L cysteine proteinase	0.211	0.4261	0.4261
Trypanosoma cruzi	cysteine peptidase, putative	0.0664	0.0447	0.0447
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Entamoeba histolytica	cysteine proteinase, putative	0.211	0.4261	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Giardia lamblia	Encystation-specific protease	0.0575	0.0211	0.0682
Entamoeba histolytica	cysteine proteinase, putative	0.1159	0.1752	0.4111
Leishmania major	cathepsin L-like protease	0.211	0.4261	0.37
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.4285	1	1
Trypanosoma cruzi	cysteine protease, putative	0.1159	0.1752	0.1752
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.4285	1	1
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Echinococcus multilocularis	cathepsin L cysteine protease	0.211	0.4261	0.4261
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0722	0.0601	0.141
Loa Loa (eye worm)	hypothetical protein	0.0664	0.0447	0.0447
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.211	0.4261	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0705	0.0556	0.1304
Echinococcus granulosus	cathepsin b	0.4285	1	1
Brugia malayi	Cathepsin L-like precursor	0.1446	0.2509	0.2509
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Onchocerca volvulus	Cathepsin L homolog	0.211	0.4261	1
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Entamoeba histolytica	cysteine proteinase, putative	0.1159	0.1752	0.4111
Trypanosoma cruzi	cysteine peptidase, putative	0.1159	0.1752	0.1752
Onchocerca volvulus		0.211	0.4261	1
Echinococcus multilocularis	cathepsin b	0.4285	1	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0722	0.0601	0.0601

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.6 nM	Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay	ChEMBL.	19520573
IC50 (binding)	> 100000 nM	Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay	ChEMBL.	19520573

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: CHEMBL561950

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 1057052