TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.431 | Formula: C23H20N4O
H donors: 0 H acceptors: 3 LogP: 3.61 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccc(c1)C#Cc1ccccc1)N1CCN(CC1)c1ccncn1
InChi: 1S/C23H20N4O/c28-23(27-15-13-26(14-16-27)22-11-12-24-18-25-22)21-8-4-7-20(17-21)10-9-19-5-2-1-3-6-19/h1-8,11-12,17-18H,13-16H2
InChiKey: RNMLLVAVDXVWJE-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
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
Echinococcus granulosus	metabotropic glutamate receptor 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
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	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
Loa Loa (eye worm)	glutamate receptor	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 mansoni	metabotropic glutamate receptor 2 3 (mglur group 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
Schistosoma japonicum	Metabotropic glutamate receptor precursor, putative	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
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
Loa Loa (eye worm)	neuropeptide F receptor	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus		0.0024	0.0157	0.5
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.0159	0.0002
Loa Loa (eye worm)	hypothetical protein	0.006	0.1419	0.1419
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	glutamate receptor	0.0049	0.1027	0.1027
Onchocerca volvulus		0.0024	0.0157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus		0.0024	0.0157	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0024	0.0157	0.0157
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0024	0.0157	0.0157
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.0206	0.6483	0.5
Onchocerca volvulus		0.0024	0.0157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Echinococcus granulosus	zinc finger transcription factor gli2	0.0308	1	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.0753	0.0605
Onchocerca volvulus		0.0024	0.0157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.1419	0.1282
Onchocerca volvulus		0.0024	0.0157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus		0.0024	0.0157	0.5
Onchocerca volvulus		0.0024	0.0157	0.5
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.0753	0.5402
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0024	0.0157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus		0.0024	0.0157	0.5
Onchocerca volvulus		0.0024	0.0157	0.5
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0308	1	1
Loa Loa (eye worm)	melatonin receptor type 1A	0.0024	0.0157	0.0157
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.1419	0.1282
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus		0.0024	0.0157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.0753	0.0605
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	G-protein coupled receptor	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	neuropeptide F receptor	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus		0.0024	0.0157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus		0.0024	0.0157	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.126	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	TYRA-2 protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0024	0.0157	0.0157
Loa Loa (eye worm)	zinc finger protein	0.0308	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.0868	0.0723
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.0159	0.0021
Onchocerca volvulus		0.0024	0.0157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus		0.0024	0.0157	0.5
Onchocerca volvulus		0.0024	0.0157	0.5
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0024	0.0157	0.0157
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.1027	0.0884
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0024	0.0157	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0157	0.0157
Onchocerca volvulus		0.0024	0.0157	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay	ChEMBL.	21126874
Inhibition (ADMET)	= 0 %	Inhibition of CYP3A4 at 3 uM	ChEMBL.	21126874
Inhibition (ADMET)	= 12 %	Inhibition of CYP2D6 at 3 uM	ChEMBL.	21126874
Inhibition (ADMET)	= 75 %	Inhibition of CYP2C9 at 3 uM	ChEMBL.	21126874
Ki (binding)	= 451 nM	Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells	ChEMBL.	21126874

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: CHEMBL1645010

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 1462608