TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.431 | Formula: C20H25N3O2
H donors: 0 H acceptors: 3 LogP: 3.86 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCC(CC1)C(=O)N1CC(C1)c1onc(n1)c1cccc(c1)C
InChi: 1S/C20H25N3O2/c1-13-6-8-15(9-7-13)20(24)23-11-17(12-23)19-21-18(22-25-19)16-5-3-4-14(2)10-16/h3-5,10,13,15,17H,6-9,11-12H2,1-2H3
InChiKey: FKMANXQNPAVCSS-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	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
Brugia malayi	Metabotropic glutamate receptor precursor.	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
Loa Loa (eye worm)	glutamate receptor	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
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	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
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	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

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
Toxoplasma gondii	heat shock protein 75, putative	0.009	0.1964	0.2588
Trypanosoma brucei	heat shock protein 84, putative	0.009	0.1964	0.2588
Echinococcus multilocularis	heat shock protein 90	0.0219	0.6005	1
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Echinococcus granulosus	heat shock protein 90	0.0174	0.4611	0.7678
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0045	0.0553	0.0921
Plasmodium vivax	heat shock protein, putative	0.009	0.1964	0.2588
Trypanosoma cruzi	heat shock protein 85, putative	0.0219	0.6005	1
Mycobacterium ulcerans	heat shock protein 90	0.0174	0.4611	1
Treponema pallidum	heat shock protein 90	0.0174	0.4611	1
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0045	0.0553	0.0921
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0129	0.32	0.4855
Trypanosoma brucei	heat shock protein, putative	0.0219	0.6005	1
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Toxoplasma gondii	Hsp90 domain-containing protein	0.009	0.1964	0.2588
Schistosoma mansoni	endoplasmin	0.0219	0.6005	0.6005
Echinococcus granulosus	endoplasmin	0.0174	0.4611	0.7678
Schistosoma mansoni	heat shock protein	0.0219	0.6005	0.6005
Schistosoma mansoni	endoplasmin	0.0219	0.6005	0.6005
Toxoplasma gondii	heat shock protein 90, putative	0.0219	0.6005	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0174	0.4611	0.7443
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0553	0.0921
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0174	0.4611	1
Loa Loa (eye worm)	endoplasmin	0.0219	0.6005	1
Toxoplasma gondii	heat shock protein HSP90	0.0219	0.6005	1
Brugia malayi	kinase, mitochondrial precursor	0.0045	0.0553	0.0921
Chlamydia trachomatis	DNA gyrase subunit B	0.0045	0.0553	0.5
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Loa Loa (eye worm)	TOPoisomerase family member	0.0045	0.0553	0.0921
Trypanosoma brucei	heat shock protein, putative	0.0219	0.6005	1
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0045	0.0553	0.2816
Trypanosoma brucei	heat shock protein, putative	0.0219	0.6005	1
Plasmodium vivax	endoplasmin, putative	0.0219	0.6005	1
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0045	0.0553	0.0921
Trypanosoma brucei	heat shock protein, putative	0.0219	0.6005	1
Loa Loa (eye worm)	glutamate receptor	0.0049	0.0688	0.1145
Trypanosoma brucei	heat shock protein 90, putative	0.0219	0.6005	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0219	0.6005	1
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1041	0.1734
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0045	0.0553	0.2816
Loa Loa (eye worm)	heat shock protein 75	0.009	0.1964	0.3271
Trypanosoma brucei	Heat shock protein 83, putative	0.0219	0.6005	1
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Trypanosoma brucei	heat shock protein 90, putative	0.0219	0.6005	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0174	0.4611	0.7443
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0553	0.0921
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Entamoeba histolytica	heat shock protein 90, putative	0.0219	0.6005	1
Trichomonas vaginalis	heat shock protein, putative	0.0134	0.3359	0.5145
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.009	0.1964	1
Trypanosoma cruzi	heat shock protein, putative	0.009	0.1964	0.2588
Trypanosoma cruzi	Heat shock protein 83, putative	0.0219	0.6005	1
Trypanosoma brucei	heat shock protein, putative	0.0219	0.6005	1
Echinococcus multilocularis	heat shock protein	0.0219	0.6005	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.009	0.1964	0.3271
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0045	0.0553	0.0921
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0219	0.6005	1
Brugia malayi	Hsp90 protein	0.009	0.1964	0.3271
Echinococcus multilocularis	heat shock protein 90	0.0174	0.4611	0.7678
Chlamydia trachomatis	DNA gyrase subunit B	0.0045	0.0553	0.5
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0045	0.0553	0.2816
Entamoeba histolytica	heat shock protein 90, putative	0.0219	0.6005	1
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0045	0.0553	0.0921
Loa Loa (eye worm)	heat shock protein 90	0.0219	0.6005	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0174	0.4611	0.7443
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Brugia malayi	heat shock protein 90	0.0219	0.6005	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0045	0.0553	0.0921
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Trichomonas vaginalis	heat shock protein, putative	0.0219	0.6005	1
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.044	0.0732
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0174	0.4611	0.7678
Echinococcus granulosus	heat shock protein 90	0.0219	0.6005	1
Plasmodium falciparum	heat shock protein 90, putative	0.009	0.1964	0.2588
Echinococcus granulosus	heat shock protein	0.0219	0.6005	1
Trypanosoma brucei	heat shock protein, putative	0.0219	0.6005	1
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Leishmania major	heat shock protein, putative	0.009	0.1964	0.2588
Trypanosoma cruzi	heat shock protein 85, putative	0.0219	0.6005	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0174	0.4611	1
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Plasmodium vivax	heat shock protein 90, putative	0.009	0.1964	0.2588
Plasmodium vivax	heat shock protein 86, putative	0.0219	0.6005	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0045	0.0553	0.5
Schistosoma mansoni	heat shock protein	0.0219	0.6005	0.6005
Echinococcus multilocularis	endoplasmin	0.0174	0.4611	0.7678
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.044	0.044
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.1041	0.1734
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Giardia lamblia	Grp94/Hsp90	0.0174	0.4611	0.7443
Trichomonas vaginalis	heat shock protein, putative	0.0174	0.4611	0.7443
Trichomonas vaginalis	heat shock protein, putative	0.0174	0.4611	0.7443
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.044	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0553	0.0921
Trypanosoma cruzi	heat shock protein 85, putative	0.0174	0.4611	0.7443
Plasmodium falciparum	heat shock protein 90, putative	0.009	0.1964	0.2588
Plasmodium falciparum	heat shock protein 90	0.0219	0.6005	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.0688	0.1145
Trypanosoma brucei	heat shock protein, putative	0.0219	0.6005	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.1041	0.1734
Trypanosoma cruzi	heat shock protein 85, putative	0.0219	0.6005	1
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.0544	0.0906
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.009	0.1964	0.3271
Brugia malayi	Endoplasmin precursor	0.0219	0.6005	1
Schistosoma mansoni	heat shock protein	0.009	0.1964	0.1964
Trichomonas vaginalis	heat shock protein, putative	0.009	0.1964	0.2588
Brugia malayi	Probable DNA topoisomerase II	0.0045	0.0553	0.0921
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0174	0.4611	1
Schistosoma mansoni	DNA topoisomerase II	0.0045	0.0553	0.0553
Schistosoma mansoni	pyruvate dehydrogenase	0.0045	0.0553	0.0553
Entamoeba histolytica	90 kDa heat shock protein, putative	0.009	0.1964	0.2588
Trypanosoma brucei	heat shock protein, putative	0.0219	0.6005	1
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0045	0.0553	0.0921
Leishmania major	heat shock protein 83-1	0.0219	0.6005	1
Trichomonas vaginalis	endoplasmin, putative	0.0134	0.3359	0.5145
Trichomonas vaginalis	heat shock protein, putative	0.0174	0.4611	0.7443
Plasmodium falciparum	endoplasmin, putative	0.0134	0.3359	0.5145
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.0897	0.0897

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 49 %	Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay	ChEMBL.	22975301
EC50 (binding)	= 970 nM	Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay	ChEMBL.	22975301
Emax (binding)	= 68 %	Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay	ChEMBL.	22975301
IC50 (binding)	> 10000 nM	Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay	ChEMBL.	22975301

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: CHEMBL2151485

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 1715259