TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 330.304 | Formula: C18H13F3N2O
H donors: 0 H acceptors: 1 LogP: 4.74 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)C#Cc1nc(C)cn2c1cc(c2)C(F)(F)F
InChi: 1S/C18H13F3N2O/c1-12-10-23-11-14(18(19,20)21)9-17(23)16(22-12)7-6-13-4-3-5-15(8-13)24-2/h3-5,8-11H,1-2H3
InChiKey: PNRQKKIYKVPVOL-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
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
Brugia malayi	Metabotropic glutamate receptor precursor.	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
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 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
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	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	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 granulosus	metabotropic glutamate receptor 5	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

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
Schistosoma mansoni	6-phosphofructokinase	0.0129	1	1
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0129	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0893	0.0893
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.0961	0.0961
Echinococcus multilocularis	lysine specific demethylase 6a	0.0019	0.0517	0.0517
Brugia malayi	jmjC domain containing protein	0.0019	0.0517	0.0517
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0041	0.2431	0.0642
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0015	0.0244	0.0244
Leishmania major	cytochrome p450-like protein	0.0023	0.0893	0.0893
Trichomonas vaginalis	phosphofructokinase, putative	0.0129	1	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.7309	0.7309
Schistosoma mansoni	phosphatidylserine receptor	0.0019	0.0517	0.0517
Brugia malayi	jmjC domain containing protein	0.007	0.4914	0.4914
Brugia malayi	intermediate filament protein	0.0032	0.1667	0.1667
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0035	0.1912	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0044	0.2678	0.2678
Echinococcus multilocularis	JmjC domain containing protein 4	0.0019	0.0517	0.0517
Trichomonas vaginalis	phosphofructokinase, putative	0.0129	1	1
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0019	0.0517	0.0517
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1617	0.1617
Schistosoma mansoni	6-phosphofructokinase	0.0129	1	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0015	0.0244	0.0244
Schistosoma mansoni	intermediate filament proteins	0.0032	0.1667	0.1667
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.4914	0.4914
Entamoeba histolytica	phosphofructokinase, putative	0.0129	1	1
Toxoplasma gondii	6-phosphofructokinase	0.0035	0.1912	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0044	0.2678	0.2678
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0019	0.0517	0.0517
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0194	0.0194
Entamoeba histolytica	phosphofructokinase, putative	0.0129	1	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.039	0.039
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0129	1	1
Echinococcus multilocularis	jun protein	0.0101	0.7546	0.7546
Echinococcus granulosus	lamin dm0	0.0032	0.1667	0.1667
Schistosoma mansoni	lamin	0.0032	0.1667	0.1667
Schistosoma mansoni	protein phosphatase 2C	0.0019	0.0517	0.0517
Echinococcus granulosus	jumonji domain containing 1A	0.0019	0.0517	0.0517
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2182	0.2182
Trichomonas vaginalis	phosphofructokinase, putative	0.0129	1	1
Loa Loa (eye worm)	CYP4Cod1	0.0023	0.0893	0.0893
Echinococcus multilocularis	lysine specific demethylase 5A	0.007	0.4914	0.4914
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0023	0.0893	0.0893
Loa Loa (eye worm)	jmjC domain-containing protein	0.0019	0.0517	0.0517
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.007	0.4914	0.4914
Brugia malayi	jmjC domain containing protein	0.0019	0.0517	0.0517
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0129	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0044	0.2678	0.2678
Brugia malayi	bZIP transcription factor family protein	0.0101	0.7546	0.7546
Toxoplasma gondii	phosphofructokinase PFKII	0.0035	0.1912	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0007	0.0007
Mycobacterium ulcerans	6-phosphofructokinase	0.0129	1	1
Echinococcus multilocularis	jumonji domain containing 1A	0.0019	0.0517	0.0517
Brugia malayi	jmjC domain containing protein	0.0019	0.0517	0.0517
Echinococcus multilocularis	phd:f box containing protein	0.0019	0.0517	0.0517
Echinococcus multilocularis	musashi	0.0032	0.1667	0.1667
Trypanosoma cruzi	cytochrome P450, putative	0.0023	0.0893	0.0893
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0244	0.0244
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0035	0.1912	1
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.0019	0.0517	0.2703
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.1667	0.1667
Schistosoma mansoni	hypothetical protein	0.0082	0.593	0.593
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0044	0.2678	0.2678
Schistosoma mansoni	jumonji/arid domain-containing protein	0.007	0.4914	0.4914
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.4079	0.4079
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0007	0.0007
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0007	0.0007
Onchocerca volvulus		0.0079	0.5693	1
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0019	0.0517	0.0517
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.4079	0.4079
Plasmodium vivax	6-phosphofructokinase, putative	0.0035	0.1912	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0517	0.0517
Schistosoma mansoni	voltage-gated potassium channel	0.0048	0.3024	0.3024
Echinococcus granulosus	lamin	0.0032	0.1667	0.1667
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.243	0.243
Loa Loa (eye worm)	phosphofructokinase	0.0129	1	1
Entamoeba histolytica	phosphofructokinase, putative	0.0129	1	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0517	0.0517
Schistosoma mansoni	phd/f-box containing protein	0.0019	0.0517	0.0517
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0129	1	1
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0129	1	1
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0035	0.1912	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.007	0.4914	0.4914
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0101	0.7546	0.7546
Echinococcus granulosus	lysine specific demethylase 5A	0.007	0.4914	0.4914
Trypanosoma brucei	cytochrome P450, putative	0.0023	0.0893	0.0893
Schistosoma mansoni	voltage-gated potassium channel	0.0048	0.3024	0.3024
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0893	0.0893
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.243	0.243
Trichomonas vaginalis	phosphofructokinase, putative	0.0129	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0041	0.2431	0.0642
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.311	0.311
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.3685	0.3685
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.2716	0.2716
Schistosoma mansoni	lamin	0.0032	0.1667	0.1667
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0035	0.1912	0.5
Loa Loa (eye worm)	6-phosphofructokinase	0.0129	1	1
Echinococcus granulosus	6 phosphofructokinase	0.0129	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0007	0.0007
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.243	0.243
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0019	0.0517	0.0517
Echinococcus granulosus	jun protein	0.0101	0.7546	0.7546
Echinococcus granulosus	JmjC domain containing protein 4	0.0019	0.0517	0.0517
Loa Loa (eye worm)	glutamate receptor	0.0049	0.311	0.311
Echinococcus granulosus	phd:f box containing protein	0.0019	0.0517	0.0517
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0035	0.1912	1
Leishmania major	hypothetical protein, conserved	0.0019	0.0517	0.0517
Schistosoma mansoni	jun-related protein	0.0082	0.593	0.593
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0517	0.0517
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0019	0.0517	0.2703
Brugia malayi	hypothetical protein	0.0079	0.5693	0.5693
Echinococcus multilocularis	lamin dm0	0.0032	0.1667	0.1667
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1667	0.1667
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.0961	0.0961
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.1667	0.1667
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0019	0.0517	0.0517
Brugia malayi	6-phosphofructokinase	0.0129	1	1
Leishmania major	ATP-dependent phosphofructokinase	0.0129	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0019	0.0517	0.0517
Brugia malayi	jmjC domain containing protein	0.0019	0.0517	0.0517
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0019	0.0517	0.0517
Schistosoma mansoni	jumonji domain containing protein	0.0019	0.0517	0.0517
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Echinococcus granulosus	lysine specific demethylase 6a	0.0019	0.0517	0.0517
Echinococcus multilocularis	6 phosphofructokinase	0.0129	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0019	0.0517	0.0517
Echinococcus multilocularis	lamin	0.0032	0.1667	0.1667
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0893	0.0893
Brugia malayi	6-phosphofructokinase	0.0129	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.4079	0.4079
Trypanosoma cruzi	cytochrome P450, putative	0.0023	0.0893	0.0893
Loa Loa (eye worm)	6-phosphofructokinase	0.0129	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0101	0.7546	0.7546
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0893	0.0893
Schistosoma mansoni	jumonji/arid domain-containing protein	0.007	0.4914	0.4914
Schistosoma mansoni	hypothetical protein	0.0062	0.4191	0.4191
Schistosoma mansoni	jumonji domain containing protein	0.007	0.4914	0.4914
Plasmodium vivax	6-phosphofructokinase, putative	0.0035	0.1912	1
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0035	0.1912	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.1667	0.1667
Brugia malayi	jmjC domain containing protein	0.007	0.4914	0.4914
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0007	0.0007
Loa Loa (eye worm)	glutamate receptor	0.0019	0.0567	0.0567
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.039	0.039
Echinococcus granulosus	intermediate filament protein	0.0032	0.1667	0.1667
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0007	0.0007

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 7.1	Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR	ChEMBL.	18304814
Log IC50 (functional)	= 7.1	Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR	ChEMBL.	18304814

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

No external resources registered for this compound

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 517072