TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 322.361 | Formula: C18H18N4O2
H donors: 0 H acceptors: 4 LogP: 2.99 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(OC(=O)c1ccc(cc1)c1nnn(c1C)c1cccnc1)C
InChi: 1S/C18H18N4O2/c1-12(2)24-18(23)15-8-6-14(7-9-15)17-13(3)22(21-20-17)16-5-4-10-19-11-16/h4-12H,1-3H3
InChiKey: DJDSNSBUMZEBDK-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Metabotropic glutamate receptor precursor.	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
Echinococcus granulosus	metabotropic glutamate receptor 2	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 granulosus	metabotropic glutamate receptor 5	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 5	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 mansoni	metabotropic 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
Schistosoma japonicum	hypothetical protein	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 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
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0197	0.4597	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0197	0.4597	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0474	0.0711
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0129	0.2885	0.3541
Entamoeba histolytica	heat shock transcription factor, putative	0.0105	0.228	0.4779
Trypanosoma brucei	polo-like protein kinase	0.0197	0.4597	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.0678	0.0528
Trypanosoma cruzi	polo-like protein kinase, putative	0.0197	0.4597	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0045	0.0769	0.1374
Brugia malayi	isocitrate dehydrogenase	0.0033	0.0474	0.0711
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0045	0.0769	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0293	0.7033	0.8929
Trichomonas vaginalis	glutathione reductase, putative	0.0045	0.0769	0.1374
Toxoplasma gondii	thioredoxin reductase	0.0129	0.2885	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.1163	0.2262
Trichomonas vaginalis	CAMK family protein kinase	0.0197	0.4597	1
Mycobacterium tuberculosis	Probable reductase	0.0293	0.7033	0.8929
Entamoeba histolytica	heat shock transcription factor, putative	0.0105	0.228	0.4779
Brugia malayi	MH2 domain containing protein	0.0122	0.2732	0.5798
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0045	0.0769	0.1374
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0326	0.7857	1
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.2097	0.4367
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0159	0.0346
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0045	0.0769	0.1672
Trichomonas vaginalis	CAMK family protein kinase	0.0197	0.4597	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346
Trypanosoma brucei	trypanothione reductase	0.0129	0.2885	0.6276
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0045	0.0769	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0045	0.0769	0.5
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0045	0.0769	0.1374
Trichomonas vaginalis	CAMK family protein kinase	0.0197	0.4597	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0045	0.0769	0.1374
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0045	0.0769	0.1221
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0159	0.0063
Trypanosoma brucei	unspecified product	0.002	0.0159	0.0346
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0045	0.0769	0.1672
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0474	0.0711
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0045	0.0769	0.1374
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.0878	0.1621
Echinococcus multilocularis	isocitrate dehydrogenase	0.0033	0.0474	0.0711
Plasmodium vivax	thioredoxin reductase, putative	0.0129	0.2885	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0045	0.0769	0.5
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0045	0.0769	0.1221
Trypanosoma brucei	DNA polymerase eta, putative	0.002	0.0159	0.0346
Brugia malayi	glutathione reductase	0.0129	0.2885	0.6142
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0474	0.0711
Trichomonas vaginalis	CAMK family protein kinase	0.0097	0.2097	0.4367
Entamoeba histolytica	heat shock transcription factor, putative	0.0105	0.228	0.4779
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0045	0.0769	0.1374
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0045	0.0769	0.1221
Plasmodium falciparum	glutathione reductase	0.0129	0.2885	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0045	0.0769	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0045	0.0769	0.1374
Loa Loa (eye worm)	glutathione reductase	0.0129	0.2885	0.6166
Trichomonas vaginalis	mercuric reductase, putative	0.0045	0.0769	0.1374
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0045	0.0769	0.0792
Treponema pallidum	NADH oxidase	0.0045	0.0769	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0045	0.0769	0.1374
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0045	0.0769	0.1374
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0293	0.7033	0.8929
Plasmodium falciparum	thioredoxin reductase	0.0129	0.2885	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0326	0.7857	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.2732	0.5824
Brugia malayi	Isocitrate dehydrogenase	0.0033	0.0474	0.0711
Onchocerca volvulus		0.0159	0.366	0.5957
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0045	0.0769	0.1672
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0293	0.7033	0.8929
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0045	0.0769	0.1374
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0474	0.0711
Plasmodium vivax	glutathione reductase, putative	0.0129	0.2885	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0197	0.4597	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0293	0.7033	0.8929
Echinococcus multilocularis	thioredoxin glutathione reductase	0.013	0.2911	0.6202
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0197	0.4597	1
Leishmania major	trypanothione reductase	0.0129	0.2885	0.6142
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0033	0.0474	0.032
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0033	0.0471	0.0702
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.0247	0.0198
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0197	0.4597	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0045	0.0769	0.1374
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.1047	0.0902
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0045	0.0769	0.1374
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.0247	0.0089
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.1163	0.2262
Trichomonas vaginalis	CAMK family protein kinase	0.0197	0.4597	1
Loa Loa (eye worm)	thioredoxin reductase	0.0129	0.2885	0.6166
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0045	0.0769	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0326	0.7857	1
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0159	0.0346
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0045	0.0769	0.0619
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0045	0.0769	0.1374
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0045	0.0769	0.1672
Schistosoma mansoni	kinase	0.01	0.2162	0.2036
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0197	0.4597	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0197	0.4597	1
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.0762	0.136
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0045	0.0769	0.1374
Trichomonas vaginalis	CAMK family protein kinase	0.0197	0.4597	1
Schistosoma mansoni	serine/threonine protein kinase	0.0197	0.4597	0.4509
Brugia malayi	HSF-type DNA-binding domain containing protein	0.0105	0.228	0.4779
Loa Loa (eye worm)	hypothetical protein	0.0105	0.228	0.4812
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0045	0.0769	0.1374
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0045	0.0769	0.1374
Mycobacterium tuberculosis	Probable dehydrogenase	0.0293	0.7033	0.8929
Loa Loa (eye worm)	hypothetical protein	0.002	0.0159	0.0063
Giardia lamblia	Kinase, PLK	0.0197	0.4597	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0045	0.0769	0.1221
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0033	0.0474	0.1032
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0045	0.0769	0.1221
Loa Loa (eye worm)	hypothetical protein	0.0159	0.366	0.7902
Trichomonas vaginalis	CAMK family protein kinase	0.0197	0.4597	1
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0159	0.0346
Brugia malayi	hypothetical protein	0.0159	0.366	0.7889
Brugia malayi	Thioredoxin reductase	0.0129	0.2885	0.6142
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0033	0.0471	0.0702
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.0678	0.117
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0033	0.0474	0.041
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0033	0.0474	0.0711
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.0678	0.117
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.2732	0.5824
Trypanosoma cruzi	trypanothione reductase, putative	0.0129	0.2885	0.6142
Trichomonas vaginalis	CAMK family protein kinase	0.0197	0.4597	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0033	0.0474	0.0711
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0326	0.7857	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0474	0.1032
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0197	0.4597	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0045	0.0769	0.1221
Plasmodium falciparum	thioredoxin reductase	0.0045	0.0769	0.1221
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0045	0.0769	0.1374
Echinococcus granulosus	thioredoxin glutathione reductase	0.013	0.2911	0.6202
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0033	0.0474	0.0711
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0474	0.0711
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0033	0.0474	0.0769
Loa Loa (eye worm)	hypothetical protein	0.006	0.1163	0.2311
Plasmodium falciparum	glutathione reductase	0.0045	0.0769	0.1221
Loa Loa (eye worm)	glutamate receptor	0.0049	0.0878	0.1673
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0159	0.0346

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 33 nM	Antagonist activity at human mGluR1 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR	ChEMBL.	19692242

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: CHEMBL568449

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 1193385