TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 280.71 | Formula: C12H13ClN4O2
H donors: 2 H acceptors: 2 LogP: 1.41 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC1=NC(=O)C(N1C)C)Nc1cccc(c1)Cl
InChi: 1S/C12H13ClN4O2/c1-7-10(18)15-11(17(7)2)16-12(19)14-9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H2,14,15,16,18,19)
InChiKey: XUXNAXLIKFSAFP-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 5	Starlite/ChEMBL	References
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
Schistosoma mansoni	metabotropic 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
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), 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
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, 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
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
Echinococcus granulosus	metabotropic glutamate receptor 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

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
Loa Loa (eye worm)	hypothetical protein	0.012	0.113	0.2773
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0271	0.0664
Brugia malayi	hypothetical protein	0.0026	0.0011	0.0028
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0049	0.0282	0.0475
Entamoeba histolytica	hypothetical protein	0.0111	0.1021	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0449	0.0758
Echinococcus granulosus	Niemann Pick C1 protein	0.0105	0.0945	0.1597
Loa Loa (eye worm)	glutamate receptor	0.0038	0.0159	0.039
Schistosoma mansoni	hypothetical protein	0.0043	0.0216	0.0365
Echinococcus granulosus	X box binding protein 1	0.0306	0.3337	0.5645
Toxoplasma gondii	isocitrate dehydrogenase	0.0049	0.0282	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0082	0.0674	0.0678
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.0236	0.0398
Schistosoma mansoni	hypothetical protein	0.0524	0.5911	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0235	0.2487	0.2503
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0313	0.0769
Brugia malayi	MH2 domain containing protein	0.0369	0.4077	1
Brugia malayi	Pre-SET motif family protein	0.0032	0.0079	0.0195
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0449	0.0758
Echinococcus granulosus	expressed conserved protein	0.0098	0.0869	0.147
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0271	0.0457
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0236	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0313	0.0769
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0111	0.1021	0.1027
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0049	0.0282	0.0283
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.0236	0.0398
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0241	0.0407
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0049	0.0282	0.0283
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0079	0.0133
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0049	0.0282	0.0283
Brugia malayi	TAR-binding protein	0.0063	0.0449	0.11
Brugia malayi	hypothetical protein	0.0235	0.2487	0.61
Schistosoma mansoni	metabotropic glutamate receptor	0.0048	0.0268	0.0452
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0065	0.0109
Brugia malayi	Pre-SET motif family protein	0.0221	0.2328	0.5711
Brugia malayi	Smad1	0.0025	0.0001	0.0002
Echinococcus multilocularis	protein patched	0.0045	0.0236	0.0237
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0049	0.0282	1
Brugia malayi	MH2 domain containing protein	0.0025	0.0001	0.0002
Echinococcus granulosus	Niemann Pick C1 protein	0.015	0.1478	0.2499
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0449	0.0758
Mycobacterium ulcerans	proteasome PrcA	0.0868	1	0.5
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.0236	0.0578
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0049	0.0282	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.012	0.113	0.1137
Loa Loa (eye worm)	hypothetical protein	0.013	0.1248	0.3062
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0106	0.0964	0.163
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0241	0.0592
Schistosoma mansoni	hypothetical protein	0.0306	0.3337	0.5645
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0449	0.0758
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0241	0.0407
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0221	0.2328	0.5711
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0079	0.0079
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0449	0.0758
Brugia malayi	MH1 domain containing protein	0.0025	0.0001	0.0002
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0079	0.0133
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0449	0.11
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0049	0.0282	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0049	0.0282	1
Brugia malayi	hypothetical protein	0.0111	0.1021	0.2504
Onchocerca volvulus		0.0252	0.2691	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0369	0.4077	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0863	0.9932	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0216	0.0365
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0449	0.11
Brugia malayi	metabotropic glutamate receptor type 2	0.0048	0.0268	0.0657
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0079	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0011	0.0028
Mycobacterium tuberculosis	Proteasome alpha subunit PrcA; assembles with beta subunit PrcB.	0.0868	1	1
Onchocerca volvulus		0.0048	0.0271	0.0733
Schistosoma mansoni	hypothetical protein	0.0043	0.0216	0.0365
Trichomonas vaginalis	set domain proteins, putative	0.0252	0.2691	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0025	0.0001	0.0002
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0241	0.0407
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0098	0.0862	0.2115
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0449	0.0451
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0082	0.0674	0.1139
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.0236	0.0237
Onchocerca volvulus	Huntingtin homolog	0.013	0.1248	0.4476
Brugia malayi	CHE-14 protein	0.0045	0.0236	0.0578
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0079	0.0079
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0241	0.0592
Loa Loa (eye worm)	hypothetical protein	0.013	0.1248	0.3062
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0049	0.0282	0.0475
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0449	0.11
Brugia malayi	isocitrate dehydrogenase	0.0049	0.0282	0.0691
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0079	0.0133
Entamoeba histolytica	hypothetical protein	0.0111	0.1021	1
Loa Loa (eye worm)	glutamate receptor	0.0098	0.0862	0.2115
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0049	0.0282	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.012	0.0295
Brugia malayi	Niemann-Pick C1 protein precursor	0.0105	0.0945	0.2317
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0356	0.0872
Echinococcus multilocularis	expressed conserved protein	0.0098	0.0869	0.0875
Brugia malayi	RNA binding protein	0.0063	0.0449	0.11
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0449	0.11
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0111	0.1021	0.1726
Echinococcus multilocularis	X box binding protein 1	0.0306	0.3337	0.3359
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0241	0.0242
Plasmodium vivax	SET domain protein, putative	0.0032	0.0079	0.2511
Echinococcus multilocularis	Niemann Pick C1 protein	0.015	0.1478	0.1487
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0079	0.0195
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0313	0.0769
Schistosoma mansoni	hypothetical protein	0.0111	0.1021	0.1726
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0313	0.0769
Entamoeba histolytica	hypothetical protein	0.0111	0.1021	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0369	0.4077	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0049	0.0282	0.0283
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0049	0.0282	0.0283
Schistosoma mansoni	hypothetical protein	0.0524	0.5911	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0449	0.0758
Schistosoma mansoni	patched 1	0.0045	0.0236	0.0398
Brugia malayi	hypothetical protein	0.013	0.1248	0.3062
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0089	0.0753	0.1848
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0079	0.2511
Toxoplasma gondii	isocitrate dehydrogenase	0.0049	0.0282	1
Echinococcus granulosus	geminin	0.0524	0.5911	1
Schistosoma mansoni	transcription factor LCR-F1	0.0111	0.1021	0.1726
Echinococcus multilocularis	protein dispatched 1	0.0051	0.0311	0.0312
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.012	0.0295
Onchocerca volvulus	Huntingtin homolog	0.013	0.1248	0.4476
Echinococcus granulosus	metabotropic glutamate receptor 5	0.012	0.113	0.1911
Entamoeba histolytica	hypothetical protein	0.0111	0.1021	1
Brugia malayi	MH2 domain containing protein	0.0025	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0235	0.2487	0.61
Schistosoma mansoni	hypothetical protein	0.0043	0.0216	0.0365
Schistosoma mansoni	metabotropic glutamate receptor	0.0082	0.0674	0.1139
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0049	0.0282	0.0691
Brugia malayi	Isocitrate dehydrogenase	0.0049	0.0282	0.0691
Loa Loa (eye worm)	MH1 domain-containing protein	0.0025	0.0001	0.0002
Echinococcus granulosus	survival motor neuron protein 1	0.0235	0.2487	0.4206
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0241	0.0242
Schistosoma mansoni	hypothetical protein	0.0048	0.0271	0.0457
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0111	0.1021	0.1727
Schistosoma mansoni	hypothetical protein	0.0035	0.012	0.0202
Echinococcus multilocularis	Niemann Pick C1 protein	0.0105	0.0945	0.095
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0241	0.0407
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0079	0.0133
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0241	0.0407
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0945	0.2317
Loa Loa (eye worm)	Smad1	0.0025	0.0001	0.0002
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0049	0.0282	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0049	0.0282	1
Brugia malayi	MH1 domain containing protein	0.0025	0.0001	0.0002
Echinococcus multilocularis	geminin	0.0524	0.5911	0.5951

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.49 uM	Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR	ChEMBL.	16380255
IC50 (functional)	= 0.49 uM	Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR	ChEMBL.	16380255
IC50 (binding)	= 1.3 uM	Displacement of [3H]MPEP from mGluR5d in rat brain membrane	ChEMBL.	16380255
IC50 (binding)	= 1.3 uM	Displacement of [3H]MPEP from mGluR5d in rat brain membrane	ChEMBL.	16380255

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: CHEMBL378365

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 353630