TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.432 | Formula: C21H17F3N2O2S
H donors: 0 H acceptors: 2 LogP: 5.12 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)S(=O)(=O)N1N=C(CC1c1cccc2c1cccc2)C(F)(F)F
InChi: 1S/C21H17F3N2O2S/c1-14-9-11-16(12-10-14)29(27,28)26-19(13-20(25-26)21(22,23)24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3
InChiKey: YECHQKZCAQFYMA-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

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
Loa Loa (eye worm)	hypothetical protein	0.002	0.0185	0.0326
Onchocerca volvulus	Protein ultraspiracle homolog	0.002	0.0185	0.5
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0036	0.088	0.1304
Echinococcus multilocularis	DNA methyltransferase 2, putative	0.0059	0.1881	0.3092
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0185	0.0043
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.202	0.3562
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0185	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0185	0.0043
Loa Loa (eye worm)	hypothetical protein	0.002	0.0185	0.0326
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0185	0.0043
Schistosoma mansoni	tyrosine kinase	0.0077	0.2698	0.4605
Onchocerca volvulus	Bile acid receptor homolog	0.002	0.0185	0.5
Brugia malayi	nuclear hormone receptor	0.002	0.0185	0.0043
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0185	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0185	0.0043
Trypanosoma brucei	cytosine-specific DNA methylase, putative	0.0245	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0185	0.0326
Schistosoma mansoni	tyrosine kinase	0.0047	0.1352	0.2162
Toxoplasma gondii	DNA methyltransferase 2, putative	0.0059	0.1881	0.5
Loa Loa (eye worm)	TK/INSR protein kinase	0.0047	0.1352	0.2385
Echinococcus multilocularis	epidermal growth factor receptor	0.0078	0.2734	0.4647
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0185	0.0043
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0185	0.0043
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0048	0.1438	0.2284
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0185	0.0043
Plasmodium falciparum	DNA (cytosine-5)-methyltransferase	0.0059	0.1881	0.5
Schistosoma mansoni	coup transcription factor	0.002	0.0185	0.0043
Loa Loa (eye worm)	RNA binding protein	0.0062	0.202	0.3562
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0185	0.0326
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0185	0.0043
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0185	0.0326
Loa Loa (eye worm)	hypothetical protein	0.002	0.0185	0.0326
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.202	0.3374
Echinococcus multilocularis	epidermal growth factor receptor	0.0146	0.567	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1446	0.255
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0107	0.4008	0.6971
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0185	0.0043
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1446	0.2332
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0775	0.1366
Brugia malayi	hypothetical protein	0.0035	0.0855	0.126
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0185	0.0326
Loa Loa (eye worm)	hypothetical protein	0.002	0.0185	0.0326
Brugia malayi	steroid hormone receptor	0.002	0.0185	0.0043
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0855	0.1223
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.202	0.3374
Echinococcus granulosus	DNA methyltransferase 2, putative	0.0059	0.1881	0.3092
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0185	0.0043
Loa Loa (eye worm)	hypothetical protein	0.002	0.0185	0.0326
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0775	0.1113
Loa Loa (eye worm)	glutamate receptor	0.0039	0.1041	0.1836
Schistosoma mansoni	hypothetical protein	0.0035	0.0855	0.126
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.202	0.3374
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0185	0.0326
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.4404	0.7767
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0185	0.0043
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0185	0.0043
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0048	0.1438	0.2284
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0185	0.0326
Loa Loa (eye worm)	hypothetical protein	0.002	0.0185	0.0326
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0039	0.1041	0.1597
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0185	0.0043
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0047	0.1352	0.2129
Echinococcus multilocularis		0.0045	0.1289	0.2013
Loa Loa (eye worm)	hypothetical protein	0.002	0.0185	0.0326
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1446	0.255
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.202	0.3374
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0185	0.0326
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0185	0.0043
Brugia malayi	Steroid receptor seven-up type 2	0.0107	0.4008	0.6984
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.202	0.3374
Brugia malayi	nuclear receptor NHR-88	0.002	0.0185	0.0043
Schistosoma mansoni	DNA (cytosine-5)-methyltransferase	0.0059	0.1881	0.3121
Plasmodium vivax	DNA (cytosine-5)-methyltransferase, putative	0.0059	0.1881	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.0078	0.2734	0.4647
Brugia malayi	Furin-like cysteine rich region family protein	0.0146	0.567	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.202	0.3346
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0185	0.0043
Brugia malayi	TAR-binding protein	0.0062	0.202	0.3374
Echinococcus granulosus	insulin receptor	0.0047	0.1352	0.2129
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0185	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0185	0.0043
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0033	0.0763	0.1053
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0045	0.1276	0.2024
Toxoplasma gondii	C-5 cytosine-specific DNA methylase superfamily protein	0.0059	0.1881	0.5
Schistosoma mansoni	tyrosine kinase	0.0146	0.567	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.4404	0.7767
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0033	0.0763	0.1053
Schistosoma mansoni	hypothetical protein	0.0033	0.0775	0.1113
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0855	0.126
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0185	0.0043
Entamoeba histolytica	DNA (cytosine-5)-methyltransferase, putative	0.0059	0.1881	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0185	0.0326
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0185	0.0043
Schistosoma mansoni	tyrosine kinase	0.0077	0.2698	0.4605
Schistosoma mansoni	tyrosine kinase	0.0078	0.2734	0.467
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3603	0.6354
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0146	0.567	1
Echinococcus multilocularis	insulin receptor	0.0047	0.1352	0.2129
Loa Loa (eye worm)	nuclear hormone receptor	0.0097	0.3554	0.6268
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0047	0.1352	0.2129
Brugia malayi	Protein kinase domain containing protein	0.0047	0.1352	0.2162
Echinococcus granulosus	epidermal growth factor receptor	0.0146	0.567	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1438	0.2536
Schistosoma mansoni	metabotropic glutamate receptor	0.0033	0.0763	0.1091
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0185	0.0326
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0185	0.0043
Schistosoma mansoni	tyrosine kinase	0.0047	0.1352	0.2162
Brugia malayi	RNA binding protein	0.0062	0.202	0.3374
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.202	0.3562
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0107	0.4008	0.6971
Echinococcus granulosus	tar DNA binding protein	0.0062	0.202	0.3346
Brugia malayi	ecdysteroid receptor	0.002	0.0185	0.0043
Brugia malayi	MH2 domain containing protein	0.0117	0.4404	0.7702
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0185	0.0043
Schistosoma mansoni	tyrosine kinase	0.0077	0.2698	0.4605
Schistosoma mansoni	tyrosine kinase	0.0078	0.2734	0.467
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.202	0.3374
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0185	0.0043
Onchocerca volvulus		0.002	0.0185	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0855	0.1223
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.002	0.0185	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0185	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0185	0.0043
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1446	0.2332
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0185	0.0043
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0078	0.2734	0.4647

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	> 500 uM	Antiproliferative activity against human HeLa cells after 24 hrs by MTT assay	ChEMBL.	24934992
IC50 (binding)	= 89.07 uM	Inhibition of COX2 (unknown origin) by solid phase ELISA method	ChEMBL.	24934992
IC50 (binding)	= 152.6 uM	Inhibition of COX1 (unknown origin) by solid phase ELISA method	ChEMBL.	24934992

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: CHEMBL3309827

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 916397