TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.837 | Formula: C22H16ClF3N4
H donors: 0 H acceptors: 2 LogP: 5.9 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(ccn2c1ncc2CC(F)(F)F)c1cc(Cl)c2c(c1)ccn2CC1CC1
InChi: 1S/C22H16ClF3N4/c23-19-8-15(7-14-3-5-29(20(14)19)12-13-1-2-13)17-4-6-30-16(9-22(24,25)26)11-28-21(30)18(17)10-27/h3-8,11,13H,1-2,9,12H2
InChiKey: CLPQGMOACOHIET-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 2	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
Loa Loa (eye worm)	hypothetical protein	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
Loa Loa (eye worm)	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
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, 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
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), 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
Schistosoma mansoni	metabotropic glutamate receptor	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
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0053	0.0954	0.1065
Echinococcus multilocularis	geminin	0.011	0.2891	0.2883
Leishmania major	trypanothione reductase	0.0025	0	0.5
Trypanosoma brucei	trypanothione reductase	0.0025	0	0.5
Echinococcus multilocularis	expressed conserved protein	0.0096	0.2417	0.2409
Plasmodium vivax	sortilin, putative	0.029	0.8962	1
Brugia malayi	hypothetical protein	0.0041	0.0537	0.0537
Toxoplasma gondii	TIM10 family protein, putative	0.0053	0.0954	0.1065
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0062	0.1276	1
Echinococcus multilocularis	tar DNA binding protein	0.0041	0.056	0.055
Brugia malayi	Mitochondrial import inner membrane translocase subunit TIM10	0.0053	0.0954	0.0954
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.0653	0.0653
Toxoplasma gondii	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0053	0.0954	0.1065
Loa Loa (eye worm)	RNA binding protein	0.0041	0.056	0.056
Brugia malayi	CHE-14 protein	0.0044	0.0653	0.0653
Echinococcus granulosus	Niemann Pick C1 protein	0.0103	0.2627	0.2619
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0056	0.1064	0.8342
Schistosoma mansoni	hypothetical protein	0.0042	0.06	0.0718
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0053	0.0954	0.1065
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0075	0.1707	0.1697
Plasmodium falciparum	sortilin	0.029	0.8962	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0104	0.2681	0.4226
Schistosoma mansoni	hypothetical protein	0.0042	0.06	0.0718
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0041	0.056	0.056
Brugia malayi	RNA recognition motif domain containing protein	0.0041	0.056	0.056
Echinococcus granulosus	muscleblind protein	0.0321	1	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0062	0.1276	1
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0055	0.1036	0.1036
Schistosoma mansoni	tar DNA-binding protein	0.0041	0.056	0.0652
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0045	0.0684	0.0684
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0061	0.123	0.123
Echinococcus multilocularis	protein dispatched 1	0.005	0.0863	0.0853
Echinococcus multilocularis	sterol regulatory element binding protein	0.0044	0.0653	0.0643
Schistosoma mansoni	hypothetical protein	0.0071	0.1569	0.2353
Loa Loa (eye worm)	TAR-binding protein	0.0041	0.056	0.056
Loa Loa (eye worm)	hypothetical protein	0.0321	1	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0062	0.1276	1
Brugia malayi	TAR-binding protein	0.0041	0.056	0.056
Echinococcus granulosus	expressed conserved protein	0.0096	0.2417	0.2409
Schistosoma mansoni	patched 1	0.0044	0.0653	0.0808
Mycobacterium tuberculosis	Probable dehydrogenase	0.0056	0.1064	0.8342
Schistosoma mansoni	mitochondrial import inner membrane translocase subunit tim10	0.0053	0.0954	0.1315
Echinococcus granulosus	sortilin	0.029	0.8962	0.8961
Echinococcus multilocularis	muscleblind protein	0.0321	1	1
Loa Loa (eye worm)	hypothetical protein	0.0321	1	1
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0045	0.0684	0.0684
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.0653	0.0643
Loa Loa (eye worm)	transport to inner mitochondrial membrane family member	0.0053	0.0954	0.0954
Toxoplasma gondii	sortilin, putative	0.029	0.8962	1
Echinococcus granulosus	geminin	0.011	0.2891	0.2883
Schistosoma mansoni	hypothetical protein	0.011	0.2891	0.4581
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1707	0.1707
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0069	0.1513	0.2258
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.0653	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0653	0.0653
Schistosoma mansoni	hypothetical protein	0.011	0.2891	0.4581
Brugia malayi	RNA binding protein	0.0041	0.056	0.056
Schistosoma mansoni	hypothetical protein	0.0085	0.2026	0.3123
Trypanosoma cruzi	trypanothione reductase, putative	0.0025	0	0.5
Schistosoma mansoni	hypothetical protein	0.0042	0.06	0.0718
Schistosoma mansoni	tar DNA-binding protein	0.0041	0.056	0.0652
Echinococcus granulosus	tar DNA binding protein	0.0041	0.056	0.055
Echinococcus granulosus	Niemann Pick C1 protein	0.0147	0.4111	0.4104
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0045	0.0684	0.0764
Mycobacterium tuberculosis	Probable oxidoreductase	0.0062	0.1276	1
Schistosoma mansoni	hypothetical protein	0.0071	0.1569	0.2353
Brugia malayi	hypothetical protein	0.0041	0.0537	0.0537
Mycobacterium tuberculosis	Probable reductase	0.0056	0.1064	0.8342
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0653	0.5
Brugia malayi	metabotropic glutamate receptor type 2	0.003	0.0174	0.0174
Schistosoma mansoni	metabotropic glutamate receptor	0.0051	0.0896	0.1217
Echinococcus multilocularis	protein patched	0.0044	0.0653	0.0643
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0045	0.0684	0.0684
Echinococcus multilocularis	Niemann Pick C1 protein	0.0103	0.2627	0.2619
Echinococcus granulosus	expressed protein	0.0053	0.0954	0.0944
Schistosoma mansoni	sortilin	0.0206	0.6105	1
Schistosoma mansoni	hypothetical protein	0.0045	0.0684	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0987	0.0987
Brugia malayi	Niemann-Pick C1 protein precursor	0.0103	0.2627	0.2627
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0051	0.0896	0.0886
Echinococcus multilocularis	muscleblind protein 1	0.0321	1	1
Loa Loa (eye worm)	glutamate receptor	0.0061	0.123	0.123
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0056	0.1064	0.8342
Schistosoma mansoni	tar DNA-binding protein	0.0041	0.056	0.0652
Echinococcus multilocularis	expressed protein	0.0053	0.0954	0.0944
Toxoplasma gondii	mitochondrial inner membrane translocase subunit TIM17, putative	0.0045	0.0684	0.0764
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0056	0.1064	0.8342
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0103	0.2627	0.5
Schistosoma mansoni	hypothetical protein	0.0042	0.06	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2627	0.2627
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0075	0.1707	0.1697
Schistosoma mansoni	tar DNA-binding protein	0.0041	0.056	0.0652
Echinococcus multilocularis	sortilin	0.029	0.8962	0.8961
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0045	0.0684	0.0764
Echinococcus multilocularis	Niemann Pick C1 protein	0.0147	0.4111	0.4104
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0045	0.0684	0.0674
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0684	0.0684
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0051	0.0896	0.0886
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0056	0.1064	0.8342
Schistosoma mansoni	tar DNA-binding protein	0.0041	0.056	0.0652

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 110 nM	Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis	ChEMBL.	22352782
Emax (functional)	= 200 %	Agonist activity at human mGlu 2 expressed in CHO cells by PAM assay relative to glutamate	ChEMBL.	22352782

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: CHEMBL2152118

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 1717802