TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 302.352 | Formula: C14H14N4O2S
H donors: 1 H acceptors: 3 LogP: 3.19 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(c1sc2n(c1C)cnn2)C)Nc1ccccc1
InChi: 1S/C14H14N4O2S/c1-9-12(21-13-17-15-8-18(9)13)10(2)20-14(19)16-11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,16,19)
InChiKey: AZHSOFPRXQUGTL-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
Echinococcus granulosus	metabotropic glutamate receptor 5	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	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
Loa Loa (eye worm)	glutamate receptor	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
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, 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
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 multilocularis	metabotropic glutamate receptor 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
Treponema pallidum	cell division protein FtsZ	0.009	0.123	0.5
Entamoeba histolytica	tubulin family protein	0.0442	1	1
Loa Loa (eye worm)	hypothetical protein	0.0258	0.542	0.5328
Schistosoma mansoni	tubulin subunit gamma	0.0208	0.4162	0.4162
Loa Loa (eye worm)	tubulin beta chain	0.0442	1	1
Leishmania major	gamma-tubulin	0.0208	0.4162	0.3344
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Plasmodium vivax	tubulin beta chain, putative	0.0442	1	1
Trichomonas vaginalis	tubulin, putative	0.0442	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0258	0.542	0.542
Trypanosoma brucei	epsilon tubulin	0.0208	0.4162	0.3344
Leishmania major	beta tubulin	0.0442	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0258	0.542	0.4778
Brugia malayi	Tubulin gamma chain	0.0208	0.4162	0.4113
Giardia lamblia	Gamma tubulin	0.0208	0.4162	0.3344
Schistosoma mansoni	tubulin subunit beta	0.009	0.123	0.123
Echinococcus granulosus	Tubulin beta 2C chain	0.0442	1	1
Trypanosoma brucei	alpha tubulin	0.0258	0.542	0.4778
Leishmania major	beta tubulin	0.0442	1	1
Plasmodium falciparum	tubulin beta chain	0.0442	1	1
Toxoplasma gondii	beta tubulin	0.0442	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0258	0.542	0.4778
Brugia malayi	alpha-tubulin	0.0258	0.542	0.5382
Plasmodium vivax	tubulin epsilon chain, putative	0.0208	0.4162	0.3344
Toxoplasma gondii	beta-tubulin, putative	0.0442	1	1
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Toxoplasma gondii	alpha tubulin TUBA1	0.0258	0.542	0.4778
Schistosoma mansoni	tubulin subunit epsilon	0.0208	0.4162	0.4162
Leishmania major	epsilon tubulin, putative	0.0208	0.4162	0.3344
Plasmodium falciparum	tubulin epsilon chain, putative	0.0208	0.4162	0.3344
Echinococcus granulosus	tubulin alpha chain	0.0258	0.542	0.542
Echinococcus multilocularis	tubulin alpha 1C chain	0.0258	0.542	0.542
Echinococcus multilocularis	tubulin alpha chain	0.0258	0.542	0.542
Giardia lamblia	Alpha-tubulin	0.0258	0.542	0.4778
Leishmania major	beta tubulin	0.0442	1	1
Brugia malayi	Tubulin alpha chain	0.0258	0.542	0.5382
Leishmania major	beta tubulin	0.0442	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0208	0.4162	0.3344
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Leishmania major	beta tubulin	0.0442	1	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0208	0.4162	0.3344
Onchocerca volvulus		0.0118	0.1912	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0442	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0442	1	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.0365	0.0365
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Echinococcus multilocularis	Tubulin beta 2C chain	0.0442	1	1
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Plasmodium falciparum	tubulin gamma chain	0.0208	0.4162	0.3344
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Trichomonas vaginalis	tubulin beta chain, putative	0.0258	0.542	0.4778
Echinococcus multilocularis	beta tubulin	0.0442	1	1
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0287
Schistosoma mansoni	alpha tubulin	0.0258	0.542	0.542
Echinococcus granulosus	tubulin beta 1 chain	0.0442	1	1
Echinococcus multilocularis	hypothetical protein	0.0258	0.542	0.542
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0442	1	1
Trypanosoma brucei	alpha tubulin, putative	0.0118	0.1912	0.0778
Trypanosoma brucei	beta tubulin	0.0442	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0442	1	1
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Loa Loa (eye worm)	hypothetical protein	0.0168	0.317	0.3032
Echinococcus granulosus	tubulin alpha 1C chain	0.0258	0.542	0.542
Echinococcus multilocularis	tubulin alpha 3 chain	0.0258	0.542	0.542
Echinococcus granulosus	Tubulin alpha 1 chain	0.0258	0.542	0.542
Trypanosoma brucei	alpha tubulin	0.0258	0.542	0.4778
Trypanosoma brucei	beta tubulin	0.0208	0.4162	0.3344
Trichomonas vaginalis	tubulin alpha chain, putative	0.0442	1	1
Leishmania major	beta tubulin	0.0442	1	1
Leishmania major	beta tubulin	0.0442	1	1
Echinococcus granulosus	tubulin alpha chain	0.0258	0.542	0.542
Echinococcus multilocularis	tubulin alpha	0.0208	0.4162	0.4162
Echinococcus multilocularis	tubulin delta chain	0.009	0.123	0.123
Loa Loa (eye worm)	beta-tubulin	0.0442	1	1
Plasmodium falciparum	alpha tubulin 1	0.0258	0.542	0.4778
Entamoeba histolytica	tubulin alpha-1 chain	0.0258	0.542	0.2155
Trichomonas vaginalis	tubulin, putative	0.0118	0.1912	0.0778
Echinococcus multilocularis	Tubulin beta 2C chain	0.0442	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0258	0.542	0.542
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0258	0.542	0.4778
Echinococcus granulosus	beta tubulin	0.0442	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0442	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0258	0.542	0.542
Schistosoma mansoni	tubulin subunit beta	0.0442	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.005	0.0237	0.004
Trichomonas vaginalis	tubulin beta chain, putative	0.0258	0.542	0.4778
Brugia malayi	Tubulin beta chain	0.009	0.123	0.1156
Trypanosoma brucei	beta tubulin	0.0442	1	1
Schistosoma mansoni	tubulin subunit beta	0.0442	1	1
Trypanosoma brucei	tubulin gamma chain	0.0208	0.4162	0.3344
Brugia malayi	Tubulin beta chain	0.0118	0.1912	0.1844
Trichomonas vaginalis	tubulin gamma chain, putative	0.0442	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0258	0.542	0.542
Plasmodium vivax	tubulin alpha chain, putative	0.0258	0.542	0.4778
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Trichomonas vaginalis	tubulin beta chain, putative	0.0258	0.542	0.4778
Trypanosoma brucei	beta tubulin	0.0442	1	1
Echinococcus granulosus	tubulin alpha chain	0.0258	0.542	0.542
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.0198	0.0116
Echinococcus multilocularis	Tubulin beta 2C chain	0.0442	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0258	0.542	0.4778
Loa Loa (eye worm)	tubulin beta chain	0.009	0.123	0.1053
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0141	0.2488	0.2336
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.009	0.123	0.5
Schistosoma mansoni	tubulin subunit beta	0.0442	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0258	0.542	0.5328
Schistosoma mansoni	tubulin subunit alpha	0.0258	0.542	0.542
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0118	0.1912	0.0778
Echinococcus granulosus	tubulin subunit TubB	0.0258	0.542	0.542
Echinococcus granulosus	Tubulin beta 2C chain	0.0442	1	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.0479	0.0479
Entamoeba histolytica	tubulin family protein	0.0442	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0258	0.542	0.4778
Schistosoma mansoni	tubulin subunit alpha	0.0258	0.542	0.542
Echinococcus multilocularis	tubulin alpha chain	0.0258	0.542	0.542
Brugia malayi	Tubulin alpha chain	0.009	0.123	0.1156
Giardia lamblia	Beta tubulin	0.0442	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0258	0.542	0.542
Trichomonas vaginalis	tubulin gamma chain, putative	0.0208	0.4162	0.3344
Brugia malayi	beta-tubulin, identical	0.0442	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0258	0.542	0.4778
Plasmodium falciparum	alpha tubulin 2	0.0258	0.542	0.4778
Schistosoma mansoni	tubulin subunit beta	0.0442	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0258	0.542	0.5328
Trichomonas vaginalis	tubulin alpha chain, putative	0.0208	0.4162	0.3344
Echinococcus multilocularis	Tubulin beta 2C chain	0.0442	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0258	0.542	0.4778
Trypanosoma cruzi	epsilon tubulin, putative	0.0208	0.4162	0.3344
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0168	0.317	0.3032
Trypanosoma cruzi	beta tubulin, putative	0.0442	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0442	1	1
Trypanosoma brucei	epsilon tubulin	0.0208	0.4162	0.3344
Echinococcus multilocularis	beta tubulin	0.0442	1	1
Leishmania major	beta tubulin	0.0442	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0258	0.542	0.542
Mycobacterium tuberculosis	Cell division protein FtsZ	0.009	0.123	0.5
Echinococcus granulosus	tubulin delta chain	0.009	0.123	0.123
Echinococcus granulosus	beta tubulin	0.0442	1	1
Schistosoma mansoni	alpha tubulin	0.0258	0.542	0.542
Loa Loa (eye worm)	tubulin alpha 2	0.0168	0.317	0.3032
Trypanosoma brucei	alpha tubulin	0.0258	0.542	0.4778
Loa Loa (eye worm)	hypothetical protein	0.0141	0.2488	0.2336
Echinococcus granulosus	tubulin subunit beta	0.0442	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0141	0.2488	0.1434
Loa Loa (eye worm)	tubulin beta-4 chain	0.0442	1	1
Mycobacterium leprae	cell division protein FtsZ	0.009	0.123	0.5
Leishmania major	beta tubulin	0.0442	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0442	1	1
Echinococcus granulosus	tubulin alpha chain	0.0258	0.542	0.542
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0258	0.542	0.542
Plasmodium vivax	tubulin gamma chain, putative	0.0208	0.4162	0.3344
Brugia malayi	Tubulin alpha-2 chain	0.0258	0.542	0.5382
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0258	0.542	0.5328
Trypanosoma brucei	alpha tubulin	0.0258	0.542	0.4778
Toxoplasma gondii	alpha-tubulin I, putative	0.0258	0.542	0.4778
Leishmania major	beta tubulin	0.0442	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0258	0.542	0.5382
Giardia lamblia	Beta tubulin	0.0442	1	1
Leishmania major	beta tubulin	0.0442	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0118	0.1912	0.0778
Schistosoma mansoni	tubulin subunit delta	0.009	0.123	0.123
Trichomonas vaginalis	tubulin, putative	0.0118	0.1912	0.0778
Leishmania major	beta tubulin	0.0442	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0168	0.317	0.2212
Echinococcus multilocularis	tubulin alpha chain	0.0258	0.542	0.542
Trichomonas vaginalis	tubulin alpha chain, putative	0.0118	0.1912	0.0778
Loa Loa (eye worm)	tubulin alpha chain	0.0258	0.542	0.5328
Echinococcus granulosus	tubulin alpha 1C chain	0.0258	0.542	0.542
Trypanosoma brucei	epsilon tubulin	0.0208	0.4162	0.3344
Echinococcus granulosus	Tubulin beta 2C chain	0.0442	1	1
Leishmania major	beta tubulin	0.0442	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0442	1	1
Echinococcus multilocularis	tubulin gamma 1 chain	0.0208	0.4162	0.4162
Echinococcus multilocularis	tubulin alpha 1C chain	0.0258	0.542	0.542
Schistosoma mansoni	tubulin subunit beta	0.0442	1	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0208	0.4162	0.3344
Trypanosoma cruzi	tubulin gamma chain	0.0208	0.4162	0.3344
Echinococcus granulosus	tubulin alpha	0.0208	0.4162	0.4162
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0442	1	1
Leishmania major	beta tubulin	0.0442	1	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.0479	0.0479
Brugia malayi	tubulin alpha chain - mouse	0.0258	0.542	0.5382
Leishmania major	alpha tubulin	0.0258	0.542	0.4778
Echinococcus multilocularis	tubulin epsilon chain	0.0208	0.4162	0.4162
Loa Loa (eye worm)	tubulin alpha chain	0.0258	0.542	0.5328
Entamoeba histolytica	tubulin alpha chain, putative	0.0258	0.542	0.2155
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0258	0.542	0.4778
Leishmania major	beta tubulin	0.0442	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0442	1	1
Echinococcus granulosus	alpha tubulin	0.0258	0.542	0.542
Brugia malayi	Cell division protein ftsZ	0.009	0.123	0.1156
Brugia malayi	tubulin alpha-2 chain	0.0258	0.542	0.5382
Schistosoma mansoni	tubulin subunit alpha	0.009	0.123	0.123
Echinococcus multilocularis	tubulin beta 1 chain	0.0442	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0168	0.317	0.3032
Trypanosoma brucei	beta tubulin	0.0442	1	1
Echinococcus granulosus	tubulin gamma 1 chain	0.0208	0.4162	0.4162
Trichomonas vaginalis	tubulin alpha chain, putative	0.0118	0.1912	0.0778
Schistosoma mansoni	alpha tubulin	0.0258	0.542	0.542
Echinococcus multilocularis	tubulin subunit beta	0.0442	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0258	0.542	0.542
Loa Loa (eye worm)	tubulin gamma chain	0.0208	0.4162	0.4044
Echinococcus granulosus	peroxisome assembly protein 26	0.0258	0.542	0.542
Echinococcus granulosus	Tubulin beta 2C chain	0.0442	1	1
Echinococcus granulosus	tubulin alpha chain	0.0258	0.542	0.542
Schistosoma mansoni	tubulin subunit alpha	0.0258	0.542	0.542
Echinococcus multilocularis	peroxisome assembly protein 26	0.0258	0.542	0.542
Echinococcus multilocularis	tubulin alpha 3 chain	0.0258	0.542	0.542
Leishmania major	beta tubulin	0.0442	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0118	0.1912	0.0778
Schistosoma mansoni	tubulin subunit beta	0.0442	1	1
Giardia lamblia	Beta tubulin	0.0442	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0258	0.542	0.542
Leishmania major	beta tubulin	0.0442	1	1
Echinococcus granulosus	tubulin epsilon chain	0.0208	0.4162	0.4162
Giardia lamblia	Alpha-tubulin	0.0258	0.542	0.4778
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0442	1	1
Mycobacterium ulcerans	cell division protein FtsZ	0.009	0.123	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0258	0.542	0.542
Leishmania major	beta tubulin	0.0442	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0442	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.9	Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization	ChEMBL.	21051228

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: CHEMBL1630077

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 1464794