TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.382 | Formula: C19H22FNO2
H donors: 0 H acceptors: 2 LogP: 4.19 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H]1CC[C@@H](CC1)C(=O)c1ccc2c(c1)cc(c(n2)F)CC
InChi: 1S/C19H22FNO2/c1-3-12-10-15-11-14(6-9-17(15)21-19(12)20)18(22)13-4-7-16(23-2)8-5-13/h6,9-11,13,16H,3-5,7-8H2,1-2H3/t13-,16+
InChiKey: QKNHYBFJWAQDHZ-AKAXFMLLSA-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 1	Starlite/ChEMBL	References
Homo sapiens	glutamate receptor, metabotropic 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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 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
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
Loa Loa (eye worm)	glutamate receptor	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
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
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	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
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0043	0.0077	0.04
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0098	0.0321	0.1669
Loa Loa (eye worm)	hypothetical protein	0.0036	0.005	0.0258
Brugia malayi	Zona pellucida-like domain containing protein	0.0043	0.0077	0.04
Treponema pallidum	76K protein	0.0043	0.0077	0.5
Loa Loa (eye worm)	glutamate receptor	0.0038	0.0059	0.0308
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0503	0.2113	0.4821
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0042	0.0074	0.0384
Loa Loa (eye worm)	CUTiclin-Like family member	0.0043	0.0077	0.04
Onchocerca volvulus		0.0043	0.0077	0.5
Treponema pallidum	hypothetical protein	0.0043	0.0077	0.5
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0999	0.43	1
Plasmodium falciparum	von Willebrand factor A domain-related protein	0.0043	0.0077	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0042	0.0074	0.0384
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.1041	0.4488	0.4447
Schistosoma mansoni	serine-rich repeat protein	0.0538	0.2264	0.5179
Schistosoma mansoni	voltage-gated potassium channel	0.0046	0.0091	0.0033
Echinococcus multilocularis	collagen alpha 1(VII) chain	0.0043	0.0077	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Brugia malayi	von Willebrand factor type A domain containing protein	0.0043	0.0077	0.04
Loa Loa (eye worm)	hypothetical protein	0.012	0.0421	0.2187
Onchocerca volvulus		0.0043	0.0077	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.012	0.0421	0.035
Echinococcus granulosus	collagen alpha 1VII chain	0.0043	0.0077	0.0003
Brugia malayi	von Willebrand factor type A domain containing protein	0.0043	0.0077	0.04
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.2289	1	1
Entamoeba histolytica	hypothetical protein, conserved	0.0043	0.0077	0.5
Loa Loa (eye worm)	von Willebrand factor type A domain-containing protein	0.0043	0.0077	0.04
Plasmodium vivax	von Willebrand factor A domain-related protein, putative	0.0043	0.0077	0.5
Brugia malayi	von Willebrand factor type A domain containing protein	0.0043	0.0077	0.04
Plasmodium vivax	dynein-related AAA-type ATPase, putative	0.0043	0.0077	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Onchocerca volvulus		0.0043	0.0077	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Brugia malayi	Cache domain containing protein	0.0461	0.1925	1
Onchocerca volvulus		0.0043	0.0077	0.5
Loa Loa (eye worm)	glutamate receptor	0.0098	0.0321	0.1669
Schistosoma mansoni	voltage-gated potassium channel	0.0046	0.0091	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Toxoplasma gondii	von Willebrand factor type A domain-containing protein	0.0043	0.0077	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0082	0.0251	0.0178
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0082	0.0251	0.0178
Brugia malayi	von Willebrand factor type A domain containing protein	0.0043	0.0077	0.04
Brugia malayi	hypothetical protein	0.0043	0.0077	0.04
Brugia malayi	von Willebrand factor type A domain containing protein	0.0043	0.0077	0.04
Loa Loa (eye worm)	von Willebrand factor domain-containing protein	0.0043	0.0077	0.04
Echinococcus granulosus	voltage dependent calcium channel subunit	0.1041	0.4488	0.4447
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0043	0.0077	0.04
Brugia malayi	metabotropic glutamate receptor type 2	0.0048	0.01	0.0519
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0111	0.038	0.0718
Brugia malayi	von Willebrand Factor	0.0043	0.0077	0.04
Plasmodium falciparum	thrombospondin-related anonymous protein	0.0043	0.0077	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Entamoeba histolytica	hypothetical protein, conserved	0.0043	0.0077	0.5
Onchocerca volvulus		0.0043	0.0077	0.5
Loa Loa (eye worm)	CUTiclin family member	0.0043	0.0077	0.04
Entamoeba histolytica	elongation factor-2 kinase, putative	0.0043	0.0077	0.5
Onchocerca volvulus		0.0043	0.0077	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.0077	0.5
Plasmodium vivax	thrombospondin-related anonymous protein	0.0043	0.0077	0.5
Schistosoma mansoni	hypothetical protein	0.0538	0.2264	0.5179
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0089	0.0281	0.1458
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0077	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Schistosoma mansoni	metabotropic glutamate receptor	0.0048	0.01	0.0054
Brugia malayi	von Willebrand factor type A domain containing protein	0.0043	0.0077	0.04
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Toxoplasma gondii	microneme protein MIC2	0.0043	0.0077	0.5
Brugia malayi	von Willebrand factor type A domain containing protein	0.0043	0.0077	0.04
Plasmodium falciparum	circumsporozoite- and TRAP-related protein	0.0043	0.0077	0.5
Brugia malayi	Zona pellucida-like domain containing protein	0.0043	0.0077	0.04
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Plasmodium vivax	circumsporozoite- and TRAP-related protein, putative	0.0043	0.0077	0.5
Onchocerca volvulus		0.0043	0.0077	0.5
Echinococcus granulosus	metabotropic glutamate receptor 5	0.012	0.0421	0.035
Loa Loa (eye worm)	hypothetical protein	0.0461	0.1925	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0082	0.0251	0.0412
Brugia malayi	von Willebrand factor type A domain containing protein	0.0043	0.0077	0.04
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0043	0.0077	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0077	0.04

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	Inhibitory concentration against rat metabotropic glutamate receptor 1	ChEMBL.	15771457
IC50 (binding)	= 9 nM	Inhibitory concentration against human metabotropic glutamate receptor	ChEMBL.	15771457
IC50 (functional)	= 75 nM	In vitro metabolic stability of compound was tested in human liver microsomes	ChEMBL.	15771457

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15771457

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: CHEMBL2112964

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 931708