TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 364.421 | Formula: C19H16N4O2S
H donors: 1 H acceptors: 3 LogP: 3.88 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)n1ccc2c(c1=O)sc1c2c(ncn1)NC1CC1
InChi: 1S/C19H16N4O2S/c1-25-13-6-4-12(5-7-13)23-9-8-14-15-17(22-11-2-3-11)20-10-21-18(15)26-16(14)19(23)24/h4-11H,2-3H2,1H3,(H,20,21,22)
InChiKey: QIVJNIYDUQGHJQ-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 1	Starlite/ChEMBL	References
Rattus norvegicus	Metabotropic glutamate receptor 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 multilocularis	metabotropic glutamate receptor 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
Schistosoma japonicum	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 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
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
Brugia malayi	Metabotropic glutamate receptor precursor.	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

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0153	0.4327
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0035	0.0013	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0233	0.684
Schistosoma mansoni	microtubule-associated protein tau	0.3665	0.7386	0.7386
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.0085	0.0085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0192	0.0332	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0111	0.0169	0.0168
Echinococcus granulosus	microtubule associated protein 2	0.3665	0.7386	0.7413
Loa Loa (eye worm)	MH2 domain-containing protein	0.0507	0.0973	0.0977
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0036	0.0017	0.0016
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0064	0.0074	0.0197
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0192	0.0332	1
Schistosoma mansoni	protein kinase	0.4952	1	1
Loa Loa (eye worm)	hypothetical protein	0.1459	0.2906	0.2917
Loa Loa (eye worm)	MH2 domain-containing protein	0.0035	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0017	0.0017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0124	0.0196	0.5673
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0064	0.0074	0.0072
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0036	0.0017	0.0021
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0064	0.0074	0.0072
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0153	0.0253	0.0818
Loa Loa (eye worm)	RNA binding protein	0.007	0.0085	0.0085
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0085	0.0084
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0016	0.0015
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0085	0.0084
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0074	0.1803
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0192	0.0332	0.0331
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0089	0.0123	0.0122
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0064	0.0074	0.0197
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0192	0.0332	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.005	0.0049
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0091	0.0127	0.0382
Giardia lamblia	GTOR	0.0192	0.0332	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0064	0.0074	0.0074
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0085	0.0084
Loa Loa (eye worm)	transcription factor SMAD2	0.0507	0.0973	0.0977
Schistosoma mansoni	metabotropic glutamate receptor	0.0082	0.0109	0.0108
Schistosoma mansoni	rap gtpase-activating protein	0.1459	0.2906	0.2906
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1459	0.2906	0.2906
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0153	0.4316
Entamoeba histolytica	hypothetical protein	0.0151	0.025	0.7404
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0233	0.684
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0192	0.0332	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0064	0.0074	0.0197
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1477	0.2943	0.3983
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0233	0.684
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1477	0.2943	0.3983
Schistosoma mansoni	smad	0.0035	0.0013	0.0012
Brugia malayi	Temporarily assigned gene name protein 59	0.1459	0.2906	0.2906
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0192	0.0332	0.0449
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0176	0.5037
Schistosoma mansoni	protein kinase	0.1477	0.2943	0.2942
Schistosoma mansoni	smad1 5 8 and	0.0035	0.0013	0.0012
Loa Loa (eye worm)	Smad1	0.0035	0.0013	0.0013
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0082	0.0109	0.0109
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0192	0.0332	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0253	0.7477
Loa Loa (eye worm)	phosphatidylinositol 3	0.0192	0.0332	0.0334
Loa Loa (eye worm)	glutamate receptor	0.0038	0.0021	0.0021
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.1477	0.2943	0.2953
Brugia malayi	MH1 domain containing protein	0.0035	0.0013	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0153	0.4316
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1459	0.2906	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0253	0.7477
Echinococcus granulosus	smad	0.0035	0.0013	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0113	0.0173	0.4963
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.3493	0.7037	0.7062
Brugia malayi	hypothetical protein	0.1459	0.2906	0.2906
Echinococcus multilocularis	tar DNA binding protein	0.007	0.0085	0.0113
Echinococcus granulosus	serine protein kinase ATM	0.0036	0.0017	0.0016
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0192	0.0332	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0074	0.1803
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.1477	0.2943	0.2953
Schistosoma mansoni	hypothetical protein	0.1459	0.2906	0.2906
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0036	0.0017	0.0016
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0151	0.025	0.0338
Schistosoma mansoni	Smad4	0.0035	0.0013	0.0012
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.0085	0.0084
Echinococcus granulosus	mothers against decapentaplegic 5	0.0035	0.0013	0.0012
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0064	0.0074	0.0098
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0153	0.4327
Schistosoma mansoni	transcription factor LCR-F1	0.0151	0.025	0.0249
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0153	0.4327
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0082	0.0109	0.0147
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.012	0.0187	0.0252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0204	0.594
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0036	0.0017	0.0016
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0036	0.0017	0.0016
Schistosoma mansoni	smad1 5 8 and	0.0035	0.0013	0.0012
Echinococcus granulosus	tar DNA binding protein	0.007	0.0085	0.0084
Brugia malayi	RNA binding protein	0.007	0.0085	0.0084
Schistosoma mansoni	protein kinase	0.3493	0.7037	0.7036
Entamoeba histolytica	hypothetical protein	0.0151	0.025	0.7404
Brugia malayi	Smad1	0.0035	0.0013	0.0012
Schistosoma mansoni	serine/threonine protein kinase	0.1477	0.2943	0.2942
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0151	0.025	0.025
Echinococcus granulosus	Vam6:Vps39 protein	0.1459	0.2906	0.2916
Echinococcus multilocularis	serine protein kinase ATM	0.0036	0.0017	0.0021
Schistosoma mansoni	metabotropic glutamate receptor	0.0048	0.004	0.0039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0153	0.4327
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0176	0.5037
Loa Loa (eye worm)	glutamate receptor	0.0098	0.0142	0.0142
Entamoeba histolytica	hypothetical protein	0.0151	0.025	0.7404
Echinococcus multilocularis	smad	0.0035	0.0013	0.0016
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0064	0.0074	0.0197
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.008	0.0105	0.0305
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0192	0.0332	0.1093
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0035	0.0013	0.0016
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1459	0.2906	1
Echinococcus granulosus	Smad4	0.0035	0.0013	0.0012
Echinococcus multilocularis		0.3493	0.7037	0.9527
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0036	0.0017	0.0016
Brugia malayi	Protein kinase domain containing protein	0.1477	0.2943	0.2942
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0192	0.0332	0.1093
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0074	0.1803
Brugia malayi	MH2 domain containing protein	0.0507	0.0973	0.0972
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0253	0.7477
Echinococcus multilocularis	Smad4	0.0035	0.0013	0.0016
Loa Loa (eye worm)	hypothetical protein	0.012	0.0187	0.0188
Onchocerca volvulus		0.1459	0.2906	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0233	0.684
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1459	0.2906	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0192	0.0332	0.1093
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0158	0.0158
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0098	0.0142	0.014
Brugia malayi	TAR-binding protein	0.007	0.0085	0.0084
Schistosoma mansoni	vam6/vps39 related	0.1459	0.2906	0.2906
Schistosoma mansoni	hypothetical protein	0.0151	0.025	0.0249
Echinococcus granulosus	metabotropic glutamate receptor 5	0.012	0.0187	0.0187
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1477	0.2943	0.2953
Entamoeba histolytica	hypothetical protein	0.0151	0.025	0.7404
Schistosoma mansoni	cellular tumor antigen P53	0.0106	0.0158	0.0157
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0164	0.0275	0.8197
Brugia malayi	hypothetical protein	0.0151	0.025	0.0249
Brugia malayi	MH2 domain containing protein	0.0035	0.0013	0.0012
Trypanosoma cruzi	target of rapamycin kinase 3	0.0153	0.0253	0.0818
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0153	0.0253	0.6934
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0001	0.0001
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0085	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0053	0.005	0.0051
Echinococcus multilocularis	microtubule associated protein 2	0.3665	0.7386	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0253	0.7477
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.005	0.0051
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.1477	0.2943	0.3983
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0035	0.0013	0.0012
Schistosoma mansoni	hypothetical protein	0.0036	0.0016	0.0015
Brugia malayi	MH2 domain containing protein	0.0035	0.0013	0.0012
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0192	0.0332	0.0332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0233	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0074	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0176	0.5037
Loa Loa (eye worm)	hypothetical protein	0.1459	0.2906	0.2917
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.1459	0.2906	0.2916
Schistosoma mansoni	smad1 5 8 and	0.0035	0.0013	0.0012
Loa Loa (eye worm)	hypothetical protein	0.4934	0.9964	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0047	0.0976
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.1459	0.2906	0.3934
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0022	0.0022
Onchocerca volvulus		0.0106	0.0158	0.0539
Echinococcus multilocularis	tumor protein p63	0.0722	0.141	0.1908
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0074	0.1803
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0001	0.0001
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0025	0.0266
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.004	0.0025	0.039
Loa Loa (eye worm)	hypothetical protein	0.1459	0.2906	0.2917
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0064	0.0074	0.0073
Loa Loa (eye worm)	hypothetical protein	0.004	0.0025	0.0025
Loa Loa (eye worm)	TAR-binding protein	0.007	0.0085	0.0085
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0143	0.0233	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0035	0.0013	0.0013
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0233	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0253	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0233	0.684
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0192	0.0332	0.0331
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1459	0.2906	0.2906
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1477	0.2943	0.2953
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0001	0.0001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0153	0.4316
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0192	0.0332	0.1093
Brugia malayi	MH1 domain containing protein	0.0035	0.0013	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0113	0.0173	0.4963
Echinococcus granulosus	tumor protein p63	0.0722	0.141	0.1414
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.005	0.0049
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0085	0.0084
Brugia malayi	metabotropic glutamate receptor type 2	0.0048	0.004	0.0039
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0192	0.0332	1
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.4934	0.9964	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0035	0.0013	0.0016
Echinococcus granulosus	protein kinase	0.3493	0.7037	0.7062
Schistosoma mansoni	serine/threonine protein kinase	0.1477	0.2943	0.2942

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 15 nM	Antagonist activity at human metabotropic glutamate receptor 1	ChEMBL.	22266036
Ki (functional)	= 13 nM	Antagonist activity at rat metabotropic glutamate receptor 1	ChEMBL.	22266036

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: CHEMBL1951886

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 1611123