TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.173 | Formula: C17H9BrF3N3
H donors: 0 H acceptors: 2 LogP: 4.88 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)n1nc(cc1c1ccc(cc1)Br)C(F)(F)F
InChi: 1S/C17H9BrF3N3/c18-13-5-3-12(4-6-13)15-9-16(17(19,20)21)23-24(15)14-7-1-11(10-22)2-8-14/h1-9H
InChiKey: RRGORDHJLLMSHA-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
Ovis aries	Cyclooxygenase-2	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	peroxidasin	0.0048	0.4044	0.2692
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.4044	1
Echinococcus multilocularis	GMP synthase (glutamine hydrolyzing)	0.0037	0.2717	0.2787
Echinococcus granulosus	peroxidasin	0.0048	0.4044	0.7046
Giardia lamblia	NH3-dependent NAD+ synthetase	0.0094	1	0.5
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0094	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.4044	1
Trypanosoma cruzi	NAD+ synthase, putative	0.0094	1	0.5
Mycobacterium tuberculosis	Glutamine-dependent NAD(+) synthetase NadE (NAD(+) synthase [glutamine-hydrolysing])	0.0094	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Trichomonas vaginalis	nh(3)-dependent NAD(+) synthetase, putative	0.0094	1	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.185	0.4575
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0055	0.4963	0.382
Onchocerca volvulus	Peroxidasin homolog	0.0048	0.4044	0.7046
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.4044	1
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0055	0.4963	1
Brugia malayi	intermediate filament protein	0.0031	0.185	0.4575
Loa Loa (eye worm)	animal heme peroxidase	0.0048	0.4044	1
Onchocerca volvulus		0.0055	0.4963	1
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0056	0.5148	0.4047
Schistosoma mansoni	GMP synthetase	0.0037	0.2717	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Brugia malayi	Peroxidasin	0.0048	0.4044	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Onchocerca volvulus	Peroxidasin homolog	0.0048	0.4044	0.7046
Loa Loa (eye worm)	hypothetical protein	0.003	0.1777	0.4395
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.4044	1
Trypanosoma brucei	NAD+ synthase, putative	0.0094	1	1
Onchocerca volvulus	Peroxidase homolog	0.0048	0.4044	0.7046
Loa Loa (eye worm)	animal heme peroxidase	0.0048	0.4044	1
Treponema pallidum	NAD synthetase	0.0094	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Echinococcus granulosus	subfamily M14A unassigned peptidase	0.0055	0.4963	1
Plasmodium vivax	glutamine-dependent NAD(+) synthetase, putative	0.0094	1	1
Toxoplasma gondii	glutamine-dependent NAD(+) synthetase protein, putative	0.0094	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.2639	0.2536
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.2639	0.0969
Schistosoma mansoni	hypothetical protein	0.0037	0.2639	0.0969
Loa Loa (eye worm)	animal heme peroxidase	0.0048	0.4044	1
Echinococcus granulosus	GMP synthase glutamine hydrolyzing	0.0037	0.2717	0.2787
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Onchocerca volvulus		0.0048	0.4044	0.7046
Onchocerca volvulus		0.0055	0.4963	1
Leishmania major	NAD synthase, putative	0.0094	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.4044	1
Onchocerca volvulus		0.0055	0.4963	1
Brugia malayi	Blistered cuticle protein 3	0.0048	0.4044	1
Mycobacterium leprae	PROBABLE GLUTAMINE-DEPENDENT NAD(+) SYNTHETASE NADE (NAD(+) SYNTHASE [GLUTAMINE-HYDROLYSING])	0.0094	1	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0048	0.4044	0.7046
Trypanosoma cruzi	NAD+ synthase, putative	0.0094	1	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.2639	0.2536
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0048	0.4044	0.7046
Loa Loa (eye worm)	hypothetical protein	0.0037	0.2717	0.672
Onchocerca volvulus		0.0048	0.4044	0.7046
Brugia malayi	hypothetical protein	0.0037	0.2639	0.6527
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.185	0.4575
Brugia malayi	GMP synthase	0.0037	0.2717	0.672
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.3745	0.9261
Schistosoma mansoni	peroxidasin	0.0048	0.4044	0.2692
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Mycobacterium ulcerans	NAD synthetase	0.0094	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0055	0.4963	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.185	0.4575
Onchocerca volvulus		0.0048	0.4044	0.7046
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Onchocerca volvulus	Peroxidase homolog	0.0048	0.4044	0.7046
Loa Loa (eye worm)	animal heme peroxidase	0.0048	0.4044	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.4044	1
Onchocerca volvulus		0.0055	0.4963	1
Plasmodium falciparum	glutamine-dependent NAD(+) synthetase, putative	0.0094	1	1
Echinococcus multilocularis	peroxidasin	0.0048	0.4044	0.7046
Loa Loa (eye worm)	hypothetical protein	0.0031	0.185	0.4575
Loa Loa (eye worm)	blistered cuticle protein 3	0.0048	0.4044	1
Brugia malayi	hypothetical protein	0.0048	0.4044	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 19.22 uM	Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride	ChEMBL.	23769654
IC50 (binding)	> 30 uM	Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride	ChEMBL.	23769654
Inhibition (binding)	= 13.4 %	Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha at 30 uM preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride relative to control	ChEMBL.	23769654
Inhibition (binding)	= 70.2 %	Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha at 30 uM preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride relative to control	ChEMBL.	23769654

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: CHEMBL2413420

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1772193