TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.408 | Formula: C22H21NO
H donors: 0 H acceptors: 2 LogP: 5.03 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cc2cc(ccc2nc1C)C(=O)C1Cc2c(C1)cccc2
InChi: 1S/C22H21NO/c1-3-15-10-19-13-18(8-9-21(19)23-14(15)2)22(24)20-11-16-6-4-5-7-17(16)12-20/h4-10,13,20H,3,11-12H2,1-2H3
InChiKey: VCVWFHVRSCOUBG-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 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 granulosus	metabotropic glutamate receptor 5	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
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	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 subtype 5a (mGluR5a), putative	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
Loa Loa (eye worm)	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
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
Echinococcus granulosus	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

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
Echinococcus granulosus	purine nucleoside phosphorylase	0.0394	1	1
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0394	1	1
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0082	0.1068	0.1068
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1133	1
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0082	0.1068	0.1068
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0082	0.1068	0.2966
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0394	1	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.012	0.2174	0.2174
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0082	0.1068	0.2966
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.1068	0.0876
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0082	0.1068	0.1068
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0153	0.3101	1
Mycobacterium tuberculosis	Hypothetical protein	0.0082	0.1068	0.1068
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0082	0.1068	0.2966
Echinococcus granulosus	peptidase Clp S14 family	0.0055	0.0307	0.0307
Giardia lamblia	Deoxynucleoside kinase	0.0391	0.9904	0.9893
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.0876
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0153	0.3101	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0394	1	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0055	0.0307	0.0307
Echinococcus multilocularis	uridine phosphorylase 1	0.0082	0.1068	0.1068
Brugia malayi	MH2 domain containing protein	0.0128	0.2401	0.2401
Echinococcus granulosus	uridine phosphorylase 1	0.0082	0.1068	0.1068
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0109	0.1837	0.1837
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1133	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.1133	0.032
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1133	0.1133
Echinococcus granulosus	purine nucleoside phosphorylase	0.0394	1	1
Loa Loa (eye worm)	glutamate receptor	0.0098	0.1529	0.1994
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0082	0.1068	0.1393
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0082	0.1068	0.1068
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0394	1	1
Mycobacterium ulcerans	thymidylate synthase	0.0109	0.1837	0.1837
Schistosoma mansoni	metabotropic glutamate receptor	0.0048	0.0097	0.0097
Echinococcus multilocularis	thymidylate synthase	0.0109	0.1837	0.1837
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.5
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0109	0.1837	0.1837
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0394	1	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0055	0.0307	0.0307
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.5
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0084	0.1133	0.1133
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0082	0.1068	0.2966
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0082	0.1068	0.1068
Brugia malayi	metabotropic glutamate receptor type 2	0.0048	0.0097	0.0097
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0153	0.3101	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.0876
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0082	0.1068	0.1068
Loa Loa (eye worm)	hypothetical protein	0.0084	0.1133	0.1478
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0313	0.7667	0.7667
Schistosoma mansoni	purine nucleoside phosphorylase	0.0394	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0082	0.1068	0.1068
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0055	0.0307	0.0307
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0109	0.1837	0.1837
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0266	0.0266
Brugia malayi	Probable ClpP-like protease	0.0084	0.1133	0.1133
Schistosoma mansoni	peptidase Clp (S14 family)	0.0084	0.1133	0.1133
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0098	0.1529	0.1529
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0055	0.0307	0.0307
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0084	0.1133	0.1133
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.2401	0.3131
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0082	0.1068	0.2966
Echinococcus granulosus	purine nucleoside phosphorylase	0.0394	1	1
Schistosoma mansoni	uridine phosphorylase	0.0082	0.1068	0.1068
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0153	0.3101	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0266	0.0347
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0082	0.1068	0.1068
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0394	1	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0394	1	1
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0082	0.1075	0.1075
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1133	0.1133
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0394	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0266	0.0266
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.5
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0082	0.1068	0.1068
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0394	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0394	1	1
Echinococcus granulosus	thymidylate synthase	0.0109	0.1837	0.1837
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.0876
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.012	0.2174	0.2174
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1133	0.032
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.0876
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0084	0.1133	0.1133
Loa Loa (eye worm)	thymidylate synthase	0.0109	0.1837	0.2395
Loa Loa (eye worm)	hypothetical protein	0.012	0.2174	0.2836
Mycobacterium tuberculosis	Hypothetical protein	0.0052	0.0211	0.0211
Mycobacterium leprae	probable uridine phosphorylase	0.0082	0.1068	0.1068
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0394	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.0876
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.0876
Echinococcus granulosus	purine nucleoside phosphorylase	0.0394	1	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1133	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0082	0.1075	0.1075
Brugia malayi	uridine phosphorylase family protein	0.0082	0.1068	0.1068
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.1133	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0394	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0082	0.1068	0.0876
Brugia malayi	thymidylate synthase	0.0109	0.1837	0.1837
Echinococcus granulosus	purine nucleoside phosphorylase	0.0394	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0266	0.0347
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0153	0.3101	1
Loa Loa (eye worm)	hypothetical protein	0.0313	0.7667	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.2401	0.3131
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0153	0.3101	1
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0082	0.1068	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0313	0.7667	0.7667
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.1068	0.0876
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0394	1	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0084	0.1133	0.032
Loa Loa (eye worm)	uridine phosphorylase	0.0082	0.1068	0.1393
Brugia malayi	hypothetical protein	0.0052	0.0211	0.0211
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0111	0.1912	0.1912
Echinococcus granulosus	purine nucleoside phosphorylase	0.0394	1	1
Entamoeba histolytica	hypothetical protein	0.0082	0.1068	0.5
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0089	0.1266	0.1266
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0394	1	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0082	0.1075	0.1075
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0313	0.7667	0.7667
Chlamydia trachomatis	AMP nucleosidase	0.0082	0.1068	0.9425
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0394	1	1
Brugia malayi	MTAP	0.0082	0.1068	0.1068
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.1133	0.032
Schistosoma mansoni	uridine phosphorylase	0.0082	0.1068	0.1068

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 56 nM	Inhibitory concentration against rat metabotropic glutamate receptor 1	ChEMBL.	15771457
IC50 (binding)	= 56 nM	Inhibitory concentration against rat metabotropic glutamate receptor 1	ChEMBL.	15771457
IC50 (functional)	= 96 nM	In vitro metabolic stability of compound was tested in human liver microsomes	ChEMBL.	15771457
IC50 (functional)	= 96 nM	In vitro metabolic stability of compound was tested in human liver microsomes	ChEMBL.	15771457
IC50 (binding)	= 1175 nM	Inhibitory concentration against human metabotropic glutamate receptor	ChEMBL.	15771457
IC50 (binding)	= 1175 nM	Inhibitory concentration against human metabotropic glutamate receptor	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: CHEMBL366448

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 310779