TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.405 | Formula: C20H16F3NO5S
H donors: 0 H acceptors: 4 LogP: 3.62 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CC(C(=O)N1OS(=O)(=O)/C=C/c1ccccc1)Cc1ccccc1C(F)(F)F
InChi: 1S/C20H16F3NO5S/c21-20(22,23)17-9-5-4-8-15(17)12-16-13-18(25)24(19(16)26)29-30(27,28)11-10-14-6-2-1-3-7-14/h1-11,16H,12-13H2/b11-10+
InChiKey: WIBWNXFPIDCMEQ-ZHACJKMWSA-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

No curated genes were found associated with this compound

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 multilocularis	Glutamate receptor, ionotropic kainate 3	0.0026	0.0181	0.0228
Schistosoma mansoni	metabotropic glutamate receptor	0.0209	0.4786	0.4777
Echinococcus granulosus	nmda type glutamate receptor	0.0026	0.0181	0.0228
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0034	0.0389	0.0518
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0208	0.0266
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0054	0.088	0.1201
Brugia malayi	Guanylyl cyclase protein 23	0.0027	0.0208	0.0332
Onchocerca volvulus		0.0027	0.0208	0.3689
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0208	0.0266
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0024	0.0148	0.0132
Schistosoma mansoni	lipoxygenase	0.0054	0.088	0.0865
Echinococcus multilocularis	nmda type glutamate receptor	0.0026	0.0181	0.0228
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.0207	0.4745	0.6576
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.0192	0.4361	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0024	0.0148	0.0279
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0067	0.1207	0.1656
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0027	0.0208	0.0266
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0027	0.0208	0.0332
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0209	0.4786	0.6632
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.0207	0.4745	0.4736
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0065	0.1181	0.2337
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1975	0.2724
Echinococcus granulosus	glutamate receptor 2	0.0027	0.0208	0.0266
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.0207	0.4745	1
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain)	0.0065	0.1181	0.2708
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0065	0.1181	0.2247
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.0069	0.1271	0.2915
Schistosoma mansoni	protein kinase	0.0027	0.0208	0.0192
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.0207	0.4745	1
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0065	0.1181	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0208	0.0266
Echinococcus multilocularis	kelch ECH associated protein 1	0.0093	0.187	0.2577
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.0207	0.4745	1
Echinococcus granulosus	glutamate receptor 2	0.0034	0.0389	0.0518
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0024	0.0148	0.0183
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.0207	0.4745	0.6576
Echinococcus multilocularis	GPCR, family 3, C terminal	0.004	0.0536	0.0722
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0034	0.0389	0.0518
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0067	0.1207	0.1656
Trypanosoma cruzi	extracellular receptor, putative	0.0027	0.0208	0.013
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0093	0.187	0.2577
Brugia malayi	hypothetical protein	0.0027	0.0208	0.0332
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.0192	0.4361	1
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.0192	0.4361	1
Echinococcus granulosus	nmda type glutamate receptor	0.0027	0.0208	0.0266
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0065	0.1181	0.1619
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0208	0.0266
Plasmodium vivax	RNA helicase-1, putative	0.0024	0.0148	0.0279
Brugia malayi	ribonucleotide reductase 2	0.0065	0.1181	0.2019
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0148	0.0183
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0024	0.0148	0.034
Brugia malayi	Receptor family ligand binding region containing protein	0.0027	0.0208	0.0332
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0024	0.0148	0.2539
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0065	0.1181	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0208	0.0266
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0027	0.0208	0.0266
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein)	0.0065	0.1181	0.2708
Echinococcus granulosus	tyrosine kinase	0.0027	0.0208	0.0266
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0024	0.0148	0.0183
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0024	0.0148	0.0183
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.0207	0.4745	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0034	0.0389	0.0518
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0024	0.0148	0.0132
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0306	0.7208	1
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0065	0.1181	0.2247
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0279	0.6536	0.6531
Echinococcus multilocularis	nmda type glutamate receptor	0.0027	0.0208	0.0266
Schistosoma mansoni	hypothetical protein	0.0093	0.1876	0.1863
Loa Loa (eye worm)	glutamate receptor	0.0249	0.5785	0.8022
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit beta	0.0065	0.1181	0.2489
Leishmania major	extracellular receptor, putative	0.0027	0.0208	0.013
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0027	0.0208	0.3689
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0034	0.0389	0.0518
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.0207	0.4745	1
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0209	0.4786	0.6632
Loa Loa (eye worm)	hypothetical protein	0.0306	0.7208	1
Plasmodium falciparum	ribonucleoside-diphosphate reductase small chain, putative	0.0022	0.0094	0.0164
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0065	0.1181	0.1619
Entamoeba histolytica	hypothetical protein	0.0027	0.0208	1
Schistosoma mansoni	cell polarity protein	0.0023	0.0118	0.0102
Echinococcus granulosus	kelch ECH associated protein 1	0.0093	0.187	0.2577
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0027	0.0208	0.0266
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0027	0.0208	0.0266
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1207	0.1656
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain, putative	0.0065	0.1181	0.2337
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.0192	0.4361	1
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.0207	0.4745	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0034	0.0389	0.0518
Plasmodium falciparum	ribonucleoside-diphosphate reductase small chain, putative	0.0065	0.1181	0.2463
Schistosoma mansoni	glutamate receptor NMDA	0.0034	0.0389	0.0373
Brugia malayi	Guanylate kinase family protein	0.0026	0.0178	0.0279
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0034	0.0389	0.0518
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0024	0.0148	0.5
Loa Loa (eye worm)	hypothetical protein	0.0133	0.2886	0.399
Plasmodium vivax	ribonucleotide reductase small subunit, putative	0.0022	0.0094	0.0164
Loa Loa (eye worm)	guanylate kinase	0.0019	0.0019	0.0003
Treponema pallidum	ATP-dependent RNA helicase	0.0024	0.0148	0.0313
Echinococcus multilocularis	kelch ECH associated protein 1	0.0093	0.187	0.2577
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0208	0.0266
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0094	0.1888	0.1874
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0306	0.7208	1
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit beta	0.0022	0.0094	0.0215
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.0192	0.4361	1
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0027	0.0208	0.0266
Brugia malayi	metabotropic glutamate receptor type 2	0.0123	0.263	0.453
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0034	0.0389	0.0518
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0024	0.0148	0.0183
Brugia malayi	Receptor family ligand binding region containing protein	0.0067	0.1207	0.2064
Echinococcus granulosus	disks large 3	0.0023	0.0118	0.0141
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0207	0.4745	1
Echinococcus multilocularis	disks large 3	0.0023	0.0118	0.0141
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0249	0.5785	1
Plasmodium vivax	ribonucleoside-diphosphate reductase small chain, putative	0.0065	0.1181	0.2463
Schistosoma mansoni	tyrosine kinase	0.0027	0.0208	0.0192
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0059	0.1017	0.1889
Echinococcus granulosus	GPCR family 3 C terminal	0.004	0.0536	0.0722
Toxoplasma gondii	ribonucleoside-diphosphate reductase small subunit	0.0065	0.1181	0.2247
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0065	0.1181	0.2337
Brugia malayi	ribonucleoside-diphosphate reductase large chain, putative	0.0207	0.4745	0.8197
Onchocerca volvulus	Poor gastrulation protein homolog	0.004	0.0536	1
Onchocerca volvulus		0.0027	0.0208	0.3689
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0027	0.0208	0.0266
Loa Loa (eye worm)	hypothetical protein	0.004	0.0536	0.0722
Loa Loa (eye worm)	hypothetical protein	0.0146	0.3212	0.4444
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0034	0.0389	0.0518
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0065	0.1181	0.1619
Echinococcus granulosus	receptor type guanylyl cyclase	0.0027	0.0208	0.0266
Echinococcus multilocularis	glutamate receptor 2	0.0027	0.0208	0.0266
Echinococcus multilocularis	Kelch repeat type 1	0.0093	0.1876	0.2586
Schistosoma mansoni	hypothetical protein	0.004	0.0536	0.052
Loa Loa (eye worm)	glutamate receptor	0.0096	0.1958	0.27
Echinococcus multilocularis	glutamate receptor 2	0.0034	0.0389	0.0518
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0065	0.1181	0.1166
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.0207	0.4745	0.6576
Treponema pallidum	ribonucleotide-diphosphate reductase subunit beta	0.0065	0.1181	0.2489
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0093	0.187	0.2577
Brugia malayi	eukaryotic initiation factor 4A	0.0024	0.0148	0.0229
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0222	0.5114	0.8836
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0065	0.1181	0.2337
Schistosoma mansoni	metabotropic glutamate receptor	0.0123	0.263	0.2618
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0024	0.0148	0.0117
Schistosoma mansoni	tyrosine kinase	0.0027	0.0208	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0208	0.0266
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0027	0.0208	0.0266
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.004	0.0536	1
Loa Loa (eye worm)	lethal(1)discs large-1 tumor suppressor	0.0022	0.0086	0.0096
Echinococcus multilocularis	tyrosine kinase	0.0027	0.0208	0.0266
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0054	0.088	0.1201
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0143	0.3125	0.4322
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.0207	0.4745	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.004	0.0536	0.09

Activities

Activity type	Activity value	Assay description	Source	Reference
K obs / 1 (binding)	= 1860 M-1 s-1	Catalytic rate constant (Kobs/[I]) against human leukocyte elastase was determined	ChEMBL.	2738894
K obs / 1 (binding)	= 1860 M-1 s-1	Catalytic rate constant (Kobs/[I]) against human leukocyte elastase was determined	ChEMBL.	2738894

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

No external resources registered for this compound

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 61020