TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 318.308 | Formula: C17H11FN6
H donors: 0 H acceptors: 5 LogP: 3.06 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cc(cc(c1)c1cccnc1)n1nnc(n1)c1ccccn1
InChi: 1S/C17H11FN6/c18-14-8-13(12-4-3-6-19-11-12)9-15(10-14)24-22-17(21-23-24)16-5-1-2-7-20-16/h1-11H
InChiKey: XBKXUTXPFVUGDA-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	glutamate receptor, metabotropic 5	Starlite/ChEMBL	References
Rattus norvegicus	Metabotropic glutamate receptor 5	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	Metabotropic glutamate receptor precursor.	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	Metabotropic glutamate receptor precursor, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095

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
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0079	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0066	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0066	0.0588
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0158	0.1605
Mycobacterium ulcerans	methyltransferase	0.0119	0.0908	0.0897
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0089	0.0638	0.7026
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0066	0.0728
Loa Loa (eye worm)	hypothetical protein	0.012	0.0919	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.012	0.0919	0.1884
Onchocerca volvulus		0.0119	0.0908	1
Loa Loa (eye worm)	glutamate receptor	0.0098	0.0719	0.7797
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0066	0.0588
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0066	0.0053
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0079	1
Brugia malayi	metabotropic glutamate receptor type 2	0.0048	0.0276	0.3044
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0066	0.0053
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0066	0.0069
Echinococcus granulosus	metabotropic glutamate receptor 5	0.012	0.0919	0.1884
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0066	0.0728
Echinococcus multilocularis	p2X purinoceptor 4	0.0286	0.2383	1
Brugia malayi	O-methyltransferase family protein	0.0119	0.0908	1
Onchocerca volvulus		0.0119	0.0908	1
Loa Loa (eye worm)	glutamate receptor	0.0038	0.0195	0.2013
Schistosoma mansoni	o-methyltransferase	0.0119	0.0908	0.3371
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0013	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0299	0.3287
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0066	0.0053
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0025	0.0077	0.0706
Loa Loa (eye worm)	hypothetical protein	0.005	0.0299	0.3153
Mycobacterium tuberculosis	Probable catechol-O-methyltransferase	0.1029	0.8947	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0079	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0079	0.5
Wolbachia endosymbiont of Brugia malayi	O-methyltransferase	0.0119	0.0908	0.5
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0025	0.0077	0.0706
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0066	0.0053
Brugia malayi	O-methyltransferase family protein	0.0119	0.0908	1
Echinococcus granulosus	p2X purinoceptor 4	0.0286	0.2383	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0066	0.0069
Schistosoma mansoni	o-methyltransferase	0.0119	0.0908	0.3371
Brugia malayi	O-methyltransferase	0.0119	0.0908	1
Schistosoma mansoni	P2X receptor subunit	0.0286	0.2383	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0013	0.001
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0079	0.0735
Schistosoma mansoni	metabotropic glutamate receptor	0.0048	0.0276	0.0531
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0066	0.5
Schistosoma mansoni	o-methyltransferase	0.0119	0.0908	0.3371
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0066	0.0588
Brugia malayi	Receptor family ligand binding region containing protein	0.0025	0.0077	0.0846
Leishmania major	hypothetical protein, conserved	0.0025	0.0079	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0098	0.0719	0.792
Brugia malayi	hypothetical protein	0.0025	0.0079	0.0875
Mycobacterium tuberculosis	Probable methyltransferase	0.0119	0.0908	0.1011
Echinococcus granulosus	p2X purinoceptor 4	0.0286	0.2383	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0079	0.5
Brugia malayi	O-methyltransferase family protein	0.0119	0.0908	1
Loa Loa (eye worm)	O-methyltransferase	0.0119	0.0908	0.9881
Mycobacterium leprae	PROBABLE METHYLTRANSFERASE	0.0119	0.0908	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0077	0.0706
Echinococcus multilocularis	p2X purinoceptor 4	0.0286	0.2383	1
Schistosoma mansoni	o-methyltransferase	0.0119	0.0908	0.3371
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0066	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0066	0.0053
Schistosoma mansoni	P2X receptor subunit	0.0286	0.2383	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0079	1
Echinococcus multilocularis	p2X purinoceptor 4	0.0286	0.2383	1
Schistosoma mansoni	P2X receptor subunit	0.0286	0.2383	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0066	0.0053
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0158	0.1743
Schistosoma mansoni	P2X receptor subunit	0.0286	0.2383	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0082	0.0579	0.1891
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0908	0.9881
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0111	0.0838	0.3054
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0066	0.0728
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0066	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0066	0.0053
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0299	0.3287
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0299	0.3153
Echinococcus granulosus	p2X purinoceptor 4	0.0286	0.2383	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0079	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 12 nM	Antagonistic activity of the compound against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist	ChEMBL.	15482907
IC50 (functional)	= 12 nM	In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5	ChEMBL.	16183275
IC50 (functional)	= 12 nM	Antagonistic activity of the compound against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist	ChEMBL.	15482907
IC50 (functional)	= 12 nM	In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5	ChEMBL.	16183275
IC50 (functional)	= 54 nM	In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay	ChEMBL.	15482909
IC50 (functional)	= 54 nM	In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay	ChEMBL.	15482909
Ki (binding)	= 37 nM	Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes	ChEMBL.	15482907
Ki (binding)	= 37 nM	Ability to displace [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes	ChEMBL.	16183275
Ki (binding)	= 37 nM	Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes	ChEMBL.	15482907
Ki (binding)	= 37 nM	Ability to displace [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes	ChEMBL.	16183275

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: CHEMBL365083

Bibliographic References

3 literature references were 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 326197