TDR Targets

Basic information

Technical information

TDR Targets ID: 427543
Name: 3-[2-(3-bromophenyl)ethynyl]-5-methyl-1,2,4-t riazine
MW: 274.116 | Formula: C12H8BrN3
H donors: 0 H acceptors: 3 LogP: 2.34 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cccc(c1)C#Cc1nncc(n1)C
InChi: 1S/C12H8BrN3/c1-9-8-14-16-12(15-9)6-5-10-3-2-4-11(13)7-10/h2-4,7-8H,1H3
InChiKey: ZFPUZPDBHDTJCE-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)	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	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
Schistosoma mansoni	metabotropic 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
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
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
Echinococcus granulosus	metabotropic glutamate receptor 5	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
Brugia malayi	Metabotropic glutamate receptor precursor.	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 multilocularis	FTZ F1 alpha	0.0037	0.4437	0.4365
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.4437	0.6057
Brugia malayi	photoreceptor-specific nuclear receptor	0.0037	0.4437	0.6057
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0037	0.4437	0.6057
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.1122	0.1136
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.1122	0.1397
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0037	0.4437	0.6057
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0037	0.4437	0.4925
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0037	0.4437	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0037	0.4437	0.4365
Loa Loa (eye worm)	hypothetical protein	0.0037	0.4437	0.4437
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0037	0.4437	0.4437
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0037	0.4437	0.4365
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0037	0.4437	0.4365
Loa Loa (eye worm)	glutamate receptor	0.0049	0.7241	0.7241
Loa Loa (eye worm)	hypothetical protein	0.0037	0.4437	0.4437
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0037	0.4437	0.4365
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.5304	0.5243
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.8878	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0037	0.4437	0.4365
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0037	0.4437	0.4925
Brugia malayi	nuclear hormone receptor	0.0037	0.4437	0.6057
Loa Loa (eye worm)	hypothetical protein	0.0037	0.4437	0.4437
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.4437	0.6057
Schistosoma mansoni	thyroid hormone receptor	0.0037	0.4437	0.4925
Echinococcus granulosus	ecdysone induced protein 78C	0.0037	0.4437	0.4365
Loa Loa (eye worm)	steroid hormone receptor	0.0037	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.002	0.0129	0.0129
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0037	0.4437	0.4437
Onchocerca volvulus	Bile acid receptor homolog	0.0037	0.4437	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0037	0.4437	0.4925
Brugia malayi	Nuclear hormone receptor-like 1	0.0037	0.4437	0.6057
Loa Loa (eye worm)	hypothetical protein	0.002	0.0129	0.0129
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.6119	0.8422
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.4437	0.6057
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0037	0.4437	0.6057
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0037	0.4437	0.6057
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0037	0.4437	0.4365
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.5304	0.5915
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0037	0.4437	0.4925
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0037	0.4437	0.4365
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0037	0.4437	0.4437
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0037	0.4437	0.4365
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0037	0.4437	0.4437
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0037	0.4437	0.6057
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0037	0.4437	0.4437
Echinococcus granulosus	FTZ F1 alpha	0.0037	0.4437	0.4365
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0037	0.4437	0.4365
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0037	0.4437	0.4365
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0037	0.4437	0.4437
Schistosoma mansoni	thyroid hormone receptor	0.0037	0.4437	0.4925
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0037	0.4437	0.6057
Brugia malayi	Steroid receptor seven-up type 2	0.0037	0.4437	0.6057
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.002	0.0129	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0037	0.4437	0.4437
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0037	0.4437	0.4365
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0037	0.4437	0.4437
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0037	0.4437	0.4365
Loa Loa (eye worm)	hypothetical protein	0.0037	0.4437	0.4437
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.4437	0.6057
Loa Loa (eye worm)	hypothetical protein	0.0037	0.4437	0.4437
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.4437	0.6057
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0129	0.0129
Echinococcus multilocularis	ecdysone induced protein 78C	0.0037	0.4437	0.4365
Loa Loa (eye worm)	hypothetical protein	0.0037	0.4437	0.4437
Brugia malayi	steroid hormone receptor	0.0037	0.4437	0.6057
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0037	0.4437	0.4925
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.7241	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0037	0.4437	0.6057
Loa Loa (eye worm)	hypothetical protein	0.0037	0.4437	0.4437
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0037	0.4437	0.4365
Onchocerca volvulus		0.0037	0.4437	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0037	0.4437	0.4925
Onchocerca volvulus	Protein ultraspiracle homolog	0.0037	0.4437	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0129	0.0129
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0037	0.4437	0.4925
Loa Loa (eye worm)	hypothetical protein	0.002	0.0129	0.0129
Schistosoma mansoni	coup transcription factor	0.0037	0.4437	0.4925
Brugia malayi	ecdysteroid receptor	0.0037	0.4437	0.6057
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0037	0.4437	0.4925
Schistosoma mansoni	nuclear hormone receptor	0.0037	0.4437	0.4925
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0037	0.4437	0.4925
Brugia malayi	nuclear receptor NHR-88	0.0037	0.4437	0.6057
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.4437	0.6057
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.5304	0.5243
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0037	0.4437	0.4365

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Antagonist activity at human mGluR1 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization	ChEMBL.	17569516
IC50 (functional)	= 6 nM	Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization	ChEMBL.	17569516
IC50 (functional)	= 6 nM	Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization	ChEMBL.	17569516

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: CHEMBL390803
PubChem: 16735841

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 427543