TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.42 | Formula: C20H16F3N3O2S
H donors: 1 H acceptors: 2 LogP: 4.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: FC(C1=NN(C(C1)c1cccc2c1cccc2)c1ccc(cc1)S(=O)(=O)N)(F)F
InChi: 1S/C20H16F3N3O2S/c21-20(22,23)19-12-18(17-7-3-5-13-4-1-2-6-16(13)17)26(25-19)14-8-10-15(11-9-14)29(24,27)28/h1-11,18H,12H2,(H2,24,27,28)
InChiKey: AIVQANJIFCWFLZ-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
Homo sapiens	prostaglandin-endoperoxide synthase 1 (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	hypothetical protein	0.0186	0.2207	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Plasmodium vivax	kinesin-5	0.0028	0.0155	0.4018
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0617	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.0386	0.1505
Treponema pallidum	NADH oxidase	0.0016	0	0.5
Echinococcus granulosus	peroxidasin	0.0063	0.0617	0.2403
Giardia lamblia	Kinesin-5	0.0028	0.0155	1
Echinococcus multilocularis	fibropellin Ia	0.0021	0.0061	0.0061
Trypanosoma brucei	trypanothione reductase	0.0046	0.0386	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0158	0.1838	0.1838
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.0617	1
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0617	1
Toxoplasma gondii	kinesin motor domain-containing protein	0.0028	0.0155	0.4018
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0104	0.1144	0.8837
Brugia malayi	Calcium binding EGF domain containing protein	0.0021	0.0061	0.0983
Schistosoma mansoni	notch	0.0021	0.0061	0.0275
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0116	0.1295	1
Echinococcus multilocularis	notch	0.0021	0.0061	0.0061
Echinococcus granulosus	protein jagged 2	0.0021	0.0061	0.0236
Schistosoma mansoni	cell polarity protein	0.0021	0.0061	0.0275
Echinococcus granulosus	ankyrin repeat protein	0.0155	0.1797	0.6999
Echinococcus multilocularis	kinesin family 1	0.0214	0.2568	0.2568
Loa Loa (eye worm)	glutathione reductase	0.0046	0.0386	0.5856
Echinococcus granulosus	transient receptor potential cation channel	0.0158	0.1838	0.7157
Schistosoma mansoni	laminin gamma-3 chain	0.0021	0.0061	0.0275
Brugia malayi	EGF-like domain containing protein	0.0021	0.0061	0.0983
Echinococcus multilocularis	neurogenic locus notch protein	0.0021	0.0061	0.0061
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0617	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0016	0	0.5
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Mycobacterium tuberculosis	Probable reductase	0.0104	0.1144	0.8837
Echinococcus granulosus	neurogenic locus notch protein	0.0021	0.0061	0.0236
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0116	0.1295	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0617	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0248	0.1123
Brugia malayi	Cadherin domain containing protein	0.0021	0.0061	0.0983
Onchocerca volvulus	Neurogenic locus notch homolog	0.0021	0.0061	0.00000037734
Trichomonas vaginalis	mercuric reductase, putative	0.0016	0	0.5
Schistosoma mansoni	peroxidasin	0.0063	0.0617	0.2795
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.0386	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0063	0.0617	1
Echinococcus multilocularis	peroxidasin	0.0063	0.0617	0.0617
Echinococcus granulosus	protein jagged 2	0.0021	0.0061	0.0236
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0617	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0	0.5
Echinococcus granulosus	kinesin family 1	0.0214	0.2568	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Onchocerca volvulus		0.0063	0.0617	1
Brugia malayi	glutathione reductase	0.0046	0.0386	0.6263
Brugia malayi	Blistered cuticle protein 3	0.0063	0.0617	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0061	0.0275
Leishmania major	trypanothione reductase	0.0046	0.0386	1
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.0386	0.5856
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.0386	0.2985
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0617	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0021	0.0061	0.0983
Plasmodium falciparum	glutathione reductase	0.0046	0.0386	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0061	0.0275
Echinococcus granulosus	protein jagged 1	0.0021	0.0061	0.0236
Schistosoma mansoni	slit	0.0021	0.0061	0.0275
Brugia malayi	Cadherin domain containing protein	0.0021	0.0061	0.0983
Echinococcus multilocularis	ankyrin repeat protein	0.0155	0.1797	0.1797
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0021	0.0061	0.0061
Brugia malayi	EGF-like domain containing protein	0.0021	0.0061	0.0983
Brugia malayi	EGF-like domain containing protein	0.0021	0.0061	0.0983
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.0386	0.0386
Entamoeba histolytica	hypothetical protein	0.0035	0.0248	1
Brugia malayi	GCC2 and GCC3 family protein	0.0021	0.0061	0.0983
Trichomonas vaginalis	glutathione reductase, putative	0.0016	0	0.5
Echinococcus multilocularis	protein jagged 1	0.0021	0.0061	0.0061
Entamoeba histolytica	hypothetical protein	0.0035	0.0248	1
Brugia malayi	hypothetical protein	0.0063	0.0617	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Schistosoma mansoni	notch	0.0021	0.0061	0.0275
Schistosoma mansoni	kinesin eg-5	0.0028	0.0155	0.0703
Schistosoma mansoni	hypothetical protein	0.0021	0.0061	0.0275
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0248	0.0248
Echinococcus granulosus	neurogenic locus notch protein 4	0.0021	0.0061	0.0236
Echinococcus multilocularis	protein jagged 1	0.0021	0.0061	0.0061
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.0386	1
Echinococcus granulosus	delta-like protein 1	0.0021	0.0061	0.0236
Brugia malayi	Calcium binding EGF domain containing protein	0.0021	0.0061	0.0983
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0016	0	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0617	1
Echinococcus multilocularis	neural cadherin	0.0021	0.0061	0.0061
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0021	0.0061	0.0983
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0021	0.0061	0.0275
Brugia malayi	Peroxidasin	0.0063	0.0617	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0061	0.0275
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0104	0.1144	0.8837
Brugia malayi	Thioredoxin reductase	0.0046	0.0386	0.6263
Onchocerca volvulus	Dual oxidase homolog	0.0063	0.0617	1
Echinococcus granulosus	notch	0.0021	0.0061	0.0236
Onchocerca volvulus		0.0063	0.0617	1
Plasmodium vivax	glutathione reductase, putative	0.0046	0.0386	1
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.0617	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0061	0.0275
Loa Loa (eye worm)	blistered cuticle protein 3	0.0063	0.0617	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0248	0.1123
Echinococcus granulosus	neurogenic locus protein delta	0.0021	0.0061	0.0236
Brugia malayi	Muscle positioning protein 4	0.0021	0.0061	0.0983
Onchocerca volvulus	Peroxidase homolog	0.0063	0.0617	1
Echinococcus granulosus	neurogenic locus notch protein	0.0021	0.0061	0.0236
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0104	0.1144	0.8837
Echinococcus multilocularis	neurogenic locus protein delta	0.0021	0.0061	0.0061
Echinococcus multilocularis	neurogenic locus protein delta	0.0021	0.0061	0.0061
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0155	0.1797	0.8141
Entamoeba histolytica	hypothetical protein	0.0035	0.0248	1
Brugia malayi	EGF-like domain containing protein	0.0021	0.0061	0.0983
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0016	0	0.5
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0021	0.0061	0.0061
Schistosoma mansoni	notch	0.0021	0.0061	0.0275
Echinococcus granulosus	fibropellin Ia	0.0021	0.0061	0.0236
Toxoplasma gondii	thioredoxin reductase	0.0046	0.0386	1
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0617	1
Onchocerca volvulus		0.0063	0.0617	1
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0028	0.0155	0.1701
Brugia malayi	hypothetical protein	0.0035	0.0248	0.4017
Echinococcus granulosus	protein jagged 1	0.0021	0.0061	0.0236
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0061	0.0275
Brugia malayi	Delta serrate ligand family protein	0.0021	0.0061	0.0983
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Toxoplasma gondii	EGF family domain-containing protein	0.0021	0.0061	0.1569
Echinococcus granulosus	neural cadherin	0.0021	0.0061	0.0236
Mycobacterium tuberculosis	Probable oxidoreductase	0.0116	0.1295	1
Brugia malayi	EGF-like domain containing protein	0.0021	0.0061	0.0983
Echinococcus multilocularis	neurogenic locus notch protein	0.0021	0.0061	0.0061
Brugia malayi	EGF-like domain containing protein	0.0021	0.0061	0.0983
Echinococcus granulosus	slit 2 protein	0.0021	0.0061	0.0236
Schistosoma mansoni	notch	0.0021	0.0061	0.0275
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0617	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0061	0.00000037734
Brugia malayi	EGF-like domain containing protein	0.0021	0.0061	0.0983
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0104	0.1144	0.8837
Schistosoma mansoni	septate junction protein	0.0021	0.0061	0.0275
Plasmodium falciparum	kinesin-5	0.0028	0.0155	0.4018
Plasmodium falciparum	thioredoxin reductase	0.0046	0.0386	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0248	0.0965
Brugia malayi	Kinesin motor domain containing protein	0.0028	0.0155	0.2516
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0116	0.1295	1
Echinococcus multilocularis	slit 2 protein	0.0021	0.0061	0.0061
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0021	0.0061	0.00000037734
Mycobacterium tuberculosis	Probable dehydrogenase	0.0104	0.1144	0.8837
Schistosoma mansoni	peroxidasin	0.0063	0.0617	0.2795
Echinococcus multilocularis	protein jagged 2	0.0021	0.0061	0.0061
Brugia malayi	notch-like transmembrane receptor	0.0021	0.0061	0.0983
Schistosoma mansoni	notch	0.0021	0.0061	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0617	1
Schistosoma mansoni	notch	0.0021	0.0061	0.0275
Onchocerca volvulus	Peroxidase homolog	0.0063	0.0617	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0248	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0061	0.0275
Giardia lamblia	High cysteine protein	0.0021	0.0061	0.3905

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 29.47 uM	Antiproliferative activity against human HeLa cells after 24 hrs by MTT assay	ChEMBL.	24934992
IC50 (binding)	= 0.1 uM	Inhibition of COX2 (unknown origin) by solid phase ELISA method	ChEMBL.	24934992
IC50 (binding)	= 17.01 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: CHEMBL3309443

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 915881