TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.802 | Formula: C19H16ClN3O3
H donors: 0 H acceptors: 3 LogP: 3.25 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N1CC(CC1=O)c1onc(n1)c1cccc(c1)Cl
InChi: 1S/C19H16ClN3O3/c1-25-16-8-3-2-7-15(16)23-11-13(10-17(23)24)19-21-18(22-26-19)12-5-4-6-14(20)9-12/h2-9,13H,10-11H2,1H3
InChiKey: IOJYPCUXRDVJDC-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

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
Loa Loa (eye worm)	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
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	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
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
Schistosoma japonicum	Metabotropic glutamate receptor precursor, 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
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 mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	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
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0448	0.0452
Schistosoma mansoni	cpg binding protein	0.003	0.4572	0.4572
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.7895	1
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0008	0.0595	0.0601
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.9909	1
Trypanosoma cruzi	extracellular receptor, putative	0.0005	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0336	0.5
Schistosoma mansoni	cpg binding protein	0.0029	0.4281	0.4281
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.3428	0.3428
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0336	0.5
Echinococcus granulosus	cpg binding protein	0.003	0.4572	0.4614
Brugia malayi	CXXC zinc finger family protein	0.0029	0.4281	0.5423
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0336	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0336	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.5571	1
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0013	0.1414	0.1427
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.3428	0.4342
Onchocerca volvulus		0.0029	0.4281	1
Entamoeba histolytica	hypothetical protein	0.0036	0.5571	1
Schistosoma mansoni	hypothetical protein	0.0008	0.0595	0.0595
Schistosoma mansoni	hypothetical protein	0.0036	0.5571	0.5571
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0336	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0759	0.0766
Onchocerca volvulus	Poor gastrulation protein homolog	0.0008	0.0595	0.139
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.6481	0.654
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.5571	0.5622
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.5571	0.5622
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0739	0.0935
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0595	0.0601
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0336	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.9909	1
Loa Loa (eye worm)	glutamate receptor	0.0049	0.7895	0.7968
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.9909	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0336	0.5
Brugia malayi	Receptor family ligand binding region containing protein	0.0013	0.1414	0.1792
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0336	0.5
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0448	0.0452
Loa Loa (eye worm)	glutamate receptor	0.0019	0.2609	0.2633
Entamoeba histolytica	hypothetical protein	0.0036	0.5571	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.4281	0.4321
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0336	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.8844	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0448	0.0452
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0008	0.0595	0.0754
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0336	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0336	0.5
Echinococcus granulosus	GPCR family 3 C terminal	0.0008	0.0595	0.0601
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.5571	0.5571
Echinococcus multilocularis	cpg binding protein	0.003	0.4572	0.4614
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0336	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0336	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0336	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0336	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0448	0.0448
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0759	0.0766
Trichomonas vaginalis	helicase, putative	0.0006	0.0336	0.5
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.6481	0.6481
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0013	0.1414	0.1427
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0008	0.0595	0.139
Brugia malayi	hypothetical protein	0.0036	0.5571	0.7055
Leishmania major	extracellular receptor, putative	0.0005	0	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0336	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0448	0.0452
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.6481	0.654
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.7076	0.8962
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0336	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.5571	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.909	0.909
Schistosoma mansoni	cpg binding protein	0.003	0.4572	0.4572
Loa Loa (eye worm)	hypothetical protein	0.0013	0.1414	0.1427
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0759	0.0766

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 10000 nM	Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method	ChEMBL.	22832311
Emax (binding)	= -31 %	Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method	ChEMBL.	22832311
IC50 (binding)	= 630 nM	Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method	ChEMBL.	22832311
Inhibition (binding)	= 93 %	Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method	ChEMBL.	22832311

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: CHEMBL2071577

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 1668317