TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 384.355 | Formula: C20H15F3N4O
H donors: 1 H acceptors: 2 LogP: 3.27 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CC(=Nc2c(N1)cc(cc2)C(F)(F)F)c1cccc(c1)c1ccnn1C
InChi: 1S/C20H15F3N4O/c1-27-18(7-8-24-27)13-4-2-3-12(9-13)16-11-19(28)26-17-10-14(20(21,22)23)5-6-15(17)25-16/h2-10H,11H2,1H3,(H,26,28)
InChiKey: HCTPTSYQIAECHU-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 2	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 precursor.	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	Metabotropic glutamate receptor precursor, putative	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 granulosus	metabotropic glutamate receptor 5	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	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
Echinococcus multilocularis	metabotropic glutamate receptor 2	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 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	Metabotropic glutamate receptor 2	872 aa	822 aa	21.2 %
Schistosoma mansoni	metabotropic glutamate receptor	Metabotropic glutamate receptor 2	872 aa	892 aa	26.9 %
Onchocerca volvulus	Cell death abnormality protein 8 homolog	Metabotropic glutamate receptor 2	872 aa	883 aa	43.3 %
Onchocerca volvulus		Metabotropic glutamate receptor 2	872 aa	774 aa	20.4 %
Onchocerca volvulus	Golgi-associated plant pathogenesis-related protein 1 homolog	Metabotropic glutamate receptor 2	872 aa	884 aa	35.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.5888	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0058	0.0047	0.1266
Trichomonas vaginalis	glucosaminephosphotransferase, putative	0.0247	0.037	1
Schistosoma mansoni	aldo-keto reductase	0.0199	0.0288	0.7787
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0058	0.0047	0.1266
Onchocerca volvulus		0.0199	0.0288	0.7787
Loa Loa (eye worm)	oxidoreductase	0.0199	0.0288	0.7787
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0178	0.0252	0.6811
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	0.0288	0.7787
Onchocerca volvulus		0.0199	0.0288	0.7787
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	0.0288	0.7787
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	0.0288	0.7787
Plasmodium vivax	aldehyde reductase, putative	0.0058	0.0047	0.1266
Entamoeba histolytica	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0247	0.037	1
Loa Loa (eye worm)	oxidoreductase	0.0199	0.0288	0.7787
Loa Loa (eye worm)	hypothetical protein	0.0199	0.0288	0.7787
Echinococcus multilocularis	aldo keto reductase	0.0199	0.0288	0.7787
Echinococcus granulosus	aldo keto reductase	0.0199	0.0288	0.7787
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0055	0.0043	0.116
Treponema pallidum	phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY)	0.2238	0.3769	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0058	0.0047	0.1266
Schistosoma mansoni	pol-related	0.0199	0.0288	0.7787
Toxoplasma gondii	aldose reductase, putative	0.0199	0.0288	0.7787
Loa Loa (eye worm)	norepinephrine transporter	0.0178	0.0252	0.6811
Mycobacterium leprae	Conserved hypothetical protein	0.0141	0.019	0.0144
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0051	0.0036	0.0967
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0247	0.037	1
Plasmodium falciparum	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0247	0.037	1
Echinococcus multilocularis	UDP N acetylglucosamine dolichyl phosphate	0.0247	0.037	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0058	0.0047	0.1266
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Plasmodium falciparum	aldehyde reductase, putative	0.0058	0.0047	0.1266
Loa Loa (eye worm)	serotonin transporter b	0.0178	0.0252	0.6811
Leishmania major	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0247	0.037	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	0.0288	0.7787
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Echinococcus granulosus	hypothetical protein	0.0199	0.0288	0.7787
Loa Loa (eye worm)	oxidoreductase	0.0199	0.0288	0.7787
Loa Loa (eye worm)	hypothetical protein	0.0178	0.0252	0.6811
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	0.0288	0.7787
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0058	0.0047	0.1266
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0199	0.0288	0.7466
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0051	0.0036	0.0967
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Loa Loa (eye worm)	hypothetical protein	0.0178	0.0252	0.6811
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0247	0.037	1
Leishmania major	prostaglandin f synthase, putative	0.0199	0.0288	0.7466
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Onchocerca volvulus		0.0178	0.0252	0.6811
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0058	0.0047	0.1266
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0199	0.0288	0.7466
Echinococcus multilocularis	serotonin transporter	0.0178	0.0252	0.6811
Onchocerca volvulus		0.0247	0.037	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0199	0.0288	0.7466
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	0.0288	0.7787
Mycobacterium tuberculosis	Probable oxidoreductase	0.0199	0.0288	0.0243
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0075	0.0077	0.2076
Onchocerca volvulus		0.0199	0.0288	0.7787
Onchocerca volvulus		0.0199	0.0288	0.7787
Trypanosoma brucei	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Chlamydia trachomatis	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.2238	0.3769	1
Echinococcus multilocularis	aldo keto reductase	0.0199	0.0288	0.7787
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0199	0.0288	0.0243
Trichomonas vaginalis	aldo/keto reductase, putative	0.0199	0.0288	0.7466
Onchocerca volvulus		0.0058	0.0047	0.1266
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0199	0.0288	0.7787
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0058	0.0047	0.1266
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0247	0.037	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Loa Loa (eye worm)	oxidoreductase	0.0199	0.0288	0.7787
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Onchocerca volvulus		0.0199	0.0288	0.7787
Echinococcus multilocularis	aldo keto reductase	0.0199	0.0288	0.7787
Wolbachia endosymbiont of Brugia malayi	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.5888	1	0.5
Echinococcus granulosus	aldehyde reductase	0.0141	0.019	0.5128
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0061	0.0053	0.1425
Echinococcus granulosus	UDP N acetylglucosamine dolichyl phosphate	0.0247	0.037	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.037	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0178	0.0252	0.6811
Echinococcus granulosus	aldo keto reductase	0.0199	0.0288	0.7787
Loa Loa (eye worm)	hypothetical protein	0.0178	0.0252	0.6811
Trypanosoma cruzi	aldo-keto reductase	0.0199	0.0288	0.7466
Brugia malayi	NADH-dependent xylose reductase	0.0058	0.0047	0.1266
Toxoplasma gondii	glycosyl transferase, group 4 family protein	0.0247	0.037	1
Schistosoma mansoni	aldo-keto reductase	0.0199	0.0288	0.7787
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Echinococcus granulosus	voltage gated potassium channel subunit	0.0058	0.0047	0.1266
Schistosoma mansoni	metabotropic glutamate receptor	0.0051	0.0036	0.0967
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Trichomonas vaginalis	aldo/keto reductase, putative	0.0199	0.0288	0.7466
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0199	0.0288	0.7466
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Trichomonas vaginalis	aldo/keto reductase, putative	0.0199	0.0288	0.7466
Leishmania major	aldo-keto reductase-like protein	0.0199	0.0288	0.7466
Trypanosoma brucei	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0247	0.037	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	0.0288	0.7787
Loa Loa (eye worm)	oxidoreductase	0.0199	0.0288	0.7787
Brugia malayi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0247	0.037	1
Plasmodium vivax	N-acetylglucosamine-1-phosphate transferase, putative	0.0247	0.037	1
Loa Loa (eye worm)	glutamate receptor	0.0061	0.0053	0.1425
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0077	0.2076
Schistosoma mansoni	sodium/chloride dependent transporter	0.0178	0.0252	0.6811
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0199	0.0288	0.7787
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Mycobacterium ulcerans	undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe	0.0247	0.037	0.0325
Entamoeba histolytica	aldose reductase, putative	0.0199	0.0288	0.7466
Echinococcus granulosus	aldo keto reductase	0.0199	0.0288	0.7787
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	0.0288	0.7466
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	0.0288	0.7787
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0247	0.037	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0199	0.0288	0.7787
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0199	0.0288	0.7466
Echinococcus multilocularis	aldo keto reductase	0.0199	0.0288	0.7787
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Echinococcus granulosus	serotonin transporter	0.0178	0.0252	0.6811
Toxoplasma gondii	aldo-keto reductase	0.0058	0.0047	0.1266
Trypanosoma brucei	prostaglandin f synthase	0.0199	0.0288	0.7466
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0199	0.0288	0.7466
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0075	0.0077	0.2076
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0069	0.0067	0.1811
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0178	0.0252	0.6811
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0199	0.0288	0.7787
Mycobacterium ulcerans	oxidoreductase	0.0199	0.0288	0.0243
Giardia lamblia	UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase	0.0247	0.037	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0058	0.0047	0.1266
Entamoeba histolytica	aldose reductase, putative	0.0199	0.0288	0.7466
Mycobacterium ulcerans	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.5888	1	1
Schistosoma mansoni	potassium channel beta	0.0058	0.0047	0.1266
Entamoeba histolytica	aldose reductase, putative	0.0199	0.0288	0.7466
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	0.0288	0.7787
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	0.0288	0.7787
Onchocerca volvulus		0.0199	0.0288	0.7787
Echinococcus multilocularis	aldehyde reductase	0.0141	0.019	0.5128

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.039 uM	Partial displacement of [3H]LY354740 from recombinant rat mGluR2	ChEMBL.	20971004
IC50 (functional)	= 0.19 uM	Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production	ChEMBL.	20971004

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: CHEMBL1631856

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1466631