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

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0705	0.0556	0.0556
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4285	1	1
Echinococcus multilocularis	cathepsin b	0.4285	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.211	0.4261	0.4261
Onchocerca volvulus		0.211	0.4261	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1667	0.3093	0.3093
Entamoeba histolytica	cysteine proteinase, putative	0.211	0.4261	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0722	0.0601	0.141
Trypanosoma cruzi	cysteine peptidase, putative	0.2864	0.6251	0.6251
Loa Loa (eye worm)	hypothetical protein	0.0664	0.0447	0.0447
Loa Loa (eye worm)	hypothetical protein	0.1446	0.2509	0.2509
Entamoeba histolytica	cysteine protease, putative	0.211	0.4261	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.211	0.4261	0.4261
Echinococcus multilocularis	cysteine protease	0.211	0.4261	0.4261
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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Trypanosoma cruzi	cysteine protease, putative	0.1159	0.1752	0.1752
Giardia lamblia	Cathepsin B precursor	0.1667	0.3093	1
Onchocerca volvulus		0.211	0.4261	1
Trypanosoma cruzi	cruzipain precursor, putative	0.2864	0.6251	0.6251
Schistosoma mansoni	cathepsin s	0.0664	0.0447	0.0447
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0722	0.0601	0.0601
Loa Loa (eye worm)	cathepsin B	0.1667	0.3093	0.3093
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1446	0.2509	0.2509
Entamoeba histolytica	cysteine proteinase 1, putative	0.1159	0.1752	0.4111
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Plasmodium vivax	vivapain-2	0.211	0.4261	1
Loa Loa (eye worm)	fibroinase	0.211	0.4261	0.4261
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Schistosoma mansoni	cathepsin F (C01 family)	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 cysteine protease/cathepsin propeptide inhibitor-containing protein	0.211	0.4261	0.4261
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0575	0.0211	0.0495
Loa Loa (eye worm)	hypothetical protein	0.0664	0.0447	0.0447
Onchocerca volvulus	Cathepsin L homolog	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0722	0.0601	0.141
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.4285	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.211	0.4261	0.4261
Echinococcus granulosus	cathepsin L	0.1159	0.1752	0.1752
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Onchocerca volvulus		0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1159	0.1752	0.4111
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.4285	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.1159	0.1752	0.1752
Entamoeba histolytica	cysteine proteinase, putative	0.1446	0.2509	0.5889
Toxoplasma gondii	cathepsin CPL	0.211	0.4261	1
Leishmania major	cathepsin L-like protease	0.2864	0.6251	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Plasmodium vivax	unspecified product	0.1159	0.1752	0.4111
Echinococcus granulosus	cathepsin L cysteine protease	0.1159	0.1752	0.1752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.211	0.4261	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1667	0.3093	0.3093
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
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Loa Loa (eye worm)	hypothetical protein	0.1446	0.2509	0.2509
Onchocerca volvulus	Cathepsin L homolog	0.211	0.4261	1
Echinococcus granulosus	cathepsin b	0.4285	1	1
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.22	0.4499	0.4499
Brugia malayi	Papain family cysteine protease containing protein	0.211	0.4261	0.4261
Brugia malayi	Cathepsin L-like precursor	0.1446	0.2509	0.2509
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1159	0.1752	0.1752
Loa Loa (eye worm)	hypothetical protein	0.211	0.4261	0.4261
Entamoeba histolytica	cysteine proteinase, putative	0.1159	0.1752	0.4111
Leishmania major	cathepsin L-like protease	0.211	0.4261	0.37
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.211	0.4261	0.4261
Leishmania major	cysteine peptidase A (CPA)	0.211	0.4261	0.37
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0705	0.0556	0.1304
Onchocerca volvulus	Cathepsin F homolog	0.211	0.4261	1
Leishmania major	cathepsin L-like protease	0.211	0.4261	0.37
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0705	0.0556	0.1304
Toxoplasma gondii	cathepsin B	0.1667	0.3093	0.7115
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Entamoeba histolytica	cysteine proteinase, putative	0.1159	0.1752	0.4111
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	0.1667	0.3093	0.7258
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Plasmodium vivax	vivapain-3	0.1159	0.1752	0.4111
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.1159	0.1752	0.1752
Trypanosoma cruzi	cysteine proteinase, putative	0.1159	0.1752	0.1752
Loa Loa (eye worm)	ctsf protein	0.211	0.4261	0.4261
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0722	0.0601	0.141
Brugia malayi	Cathepsin L-like precursor	0.0664	0.0447	0.0447
Giardia lamblia	Cathepsin B precursor	0.1667	0.3093	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.1249	0.199	0.199
Onchocerca volvulus		0.1446	0.2509	0.5889
Plasmodium falciparum	cysteine proteinase falcipain 1	0.1159	0.1752	0.4111
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0705	0.0556	0.1796
Echinococcus granulosus	cathepsin l1	0.1446	0.2509	0.2509
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0705	0.0556	0.0851
Giardia lamblia	Cathepsin B precursor	0.1667	0.3093	1
Plasmodium vivax	unspecified product	0.0664	0.0447	0.1048
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Leishmania major	cathepsin L-like protease	0.211	0.4261	0.37
Onchocerca volvulus		0.211	0.4261	1
Brugia malayi	Cathepsin L-like precursor	0.1446	0.2509	0.2509
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1667	0.3093	0.298
Giardia lamblia	Cathepsin B precursor	0.0722	0.0601	0.1942
Giardia lamblia	Encystation-specific protease	0.0575	0.0211	0.0682
Leishmania major	cathepsin L-like protease	0.2864	0.6251	1
Entamoeba histolytica	cysteine proteinase 2	0.1159	0.1752	0.4111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0664	0.0447	0.0447
Trypanosoma cruzi	cysteine peptidase, putative	0.2864	0.6251	0.6251
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-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	0.1446	0.2509	0.2509
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1446	0.2509	0.2509
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1159	0.1752	0.4111
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0705	0.0556	0.1304
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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
Loa Loa (eye worm)	cysteine protease	0.211	0.4261	0.4261
Onchocerca volvulus		0.211	0.4261	1
Loa Loa (eye worm)	hypothetical protein	0.0664	0.0447	0.0447
Trypanosoma cruzi	cruzipain precursor, putative	0.0664	0.0447	0.0447
Brugia malayi	cathepsin F-like cysteine proteinase	0.0664	0.0447	0.0447
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4285	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1446	0.2509	0.5889
Plasmodium vivax	vivapain-1	0.1159	0.1752	0.4111
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0722	0.0601	0.0601
Brugia malayi	Cathepsin L-like precursor	0.211	0.4261	0.4261
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
Toxoplasma gondii	cathepsin CPC1	0.0705	0.0556	0.0851
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1446	0.2509	0.5889
Trypanosoma cruzi	cysteine proteinase, putative	0.1159	0.1752	0.1752
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
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0722	0.0601	0.0601
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
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0575	0.0211	0.0495
Loa Loa (eye worm)	hypothetical protein	0.4285	1	1
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
Echinococcus granulosus	cathepsin b	0.4285	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.1159	0.1752	0.4111
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
Onchocerca volvulus		0.211	0.4261	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0664	0.0447	0.0447
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Trypanosoma cruzi	cysteine peptidase, putative	0.1159	0.1752	0.1752
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0575	0.0211	0.0682
Entamoeba histolytica	cysteine proteinase, putative	0.1159	0.1752	0.4111
Echinococcus multilocularis	cysteine protease	0.211	0.4261	0.4261
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Loa Loa (eye worm)	hypothetical protein	0.1446	0.2509	0.2509
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Plasmodium vivax	vivapain-2	0.211	0.4261	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2864	0.6251	0.6251
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.211	0.4261	1
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
Echinococcus granulosus	cysteine protease	0.1159	0.1752	0.1752
Echinococcus multilocularis	cathepsin b	0.4285	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.211	0.4261	1
Entamoeba histolytica	cysteine proteinase, putative	0.211	0.4261	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0664	0.0447	0.0447
Echinococcus granulosus	cathepsin l1	0.211	0.4261	0.4261
Echinococcus multilocularis	cathepsin L cysteine protease	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0722	0.0601	0.141
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.211	0.4261	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1159	0.1752	0.1752
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.211	0.4261	1
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 L-like precursor	0.211	0.4261	0.4261
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0625	0.0345	0.0809
Entamoeba histolytica	cysteine protease, putative	0.1159	0.1752	0.4111
Onchocerca volvulus		0.211	0.4261	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0705	0.0556	0.1304
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1
Brugia malayi	Papain family cysteine protease containing protein	0.1159	0.1752	0.1752
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2864	0.6251	1

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