TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 267.218 | Formula: C13H6FN5O
H donors: 0 H acceptors: 5 LogP: 1.6 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(F)cc(c1)c1onc(n1)c1ncccn1
InChi: 1S/C13H6FN5O/c14-10-5-8(7-15)4-9(6-10)13-18-12(19-20-13)11-16-2-1-3-17-11/h1-6H
InChiKey: JWEFSMCSCPCKJT-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	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 mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	hypothetical protein	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
Loa Loa (eye worm)	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
Echinococcus multilocularis	metabotropic glutamate receptor 2	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
Brugia malayi	Metabotropic glutamate receptor precursor.	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	ko:K04606 glutamate receptor, metabotropic 3, 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
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Trypanosoma cruzi	extracellular receptor, putative	0.0005	0.0074	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0008	0.0654	0.0601
Leishmania major	extracellular receptor, putative	0.0005	0.0074	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.042	0.5
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0013	0.1454	0.1427
Entamoeba histolytica	hypothetical protein	0.0005	0.0074	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0531	0.0473
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.8104	0.8104
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.6395	0.654
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.8104	0.8104
Schistosoma mansoni	cpg binding protein	0.0029	0.4331	0.4331
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.042	0.5
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.6395	0.6395
Brugia malayi	Receptor family ligand binding region containing protein	0.0013	0.1454	0.1718
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0792
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.8104	0.8309
Loa Loa (eye worm)	glutamate receptor	0.0019	0.2618	0.2633
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.8104	0.8104
Trichomonas vaginalis	helicase, putative	0.0007	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0531	0.0531
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.9739	1
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.6975	0.8594
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.3418	0.4164
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0839	0.0792
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.7774	0.9589
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.4331	0.4405
Loa Loa (eye worm)	glutamate receptor	0.0049	0.7774	0.7968
Loa Loa (eye worm)	hypothetical protein	0.006	0.9739	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.1454	0.1427
Schistosoma mansoni	cpg binding protein	0.0031	0.4619	0.4619
Brugia malayi	CXXC zinc finger family protein	0.0029	0.4331	0.5301
Onchocerca volvulus	Poor gastrulation protein homolog	0.0008	0.0654	0.1363
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0531	0.0473
Echinococcus granulosus	GPCR family 3 C terminal	0.0008	0.0654	0.0601
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.8104	0.8309
Echinococcus multilocularis	cpg binding protein	0.0031	0.4619	0.4703
Schistosoma mansoni	hypothetical protein	0.0008	0.0654	0.0654
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Schistosoma mansoni	tyrosine kinase	0.0005	0.0074	0.0074
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0013	0.1454	0.1427
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.8854	0.5
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.6395	0.654
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0792
Schistosoma mansoni	protein kinase	0.0005	0.0074	0.0074
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.8104	0.8309
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.8104	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.042	0.5
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.3418	0.3418
Schistosoma mansoni	cpg binding protein	0.0031	0.4619	0.4619
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0008	0.0654	0.0723
Schistosoma mansoni	tyrosine kinase	0.0005	0.0074	0.0074
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0531	0.0473
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.042	0.5
Echinococcus granulosus	cpg binding protein	0.0031	0.4619	0.4703
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.8104	0.8309
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0531	0.0473
Schistosoma mansoni	glutamate receptor NMDA	0.0005	0.0074	0.0074
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0819	0.0928
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.8939	0.8939
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0654	0.0601
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.8104	0.8309
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.9739	1
Onchocerca volvulus		0.0029	0.4331	1
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0008	0.0654	0.1363

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.1 uM	Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay	ChEMBL.	23046966

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: CHEMBL2164548

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 1678387