TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 267.24 | Formula: C14H9N3O3
H donors: 2 H acceptors: 5 LogP: 1.89 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1cccc2c1Cc1c2nc(c2n1ccn2)O
InChi: 1S/C14H9N3O3/c18-13-12-15-4-5-17(12)10-6-9-7(11(10)16-13)2-1-3-8(9)14(19)20/h1-5H,6H2,(H,16,18)(H,19,20)
InChiKey: VPUNQHOEXOQKOR-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	Glutamate receptor ionotropic, AMPA	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Putative 39S ribosomal protein L45, mitochondrial	Glutamate receptor ionotropic, AMPA	907 aa	799 aa	37.7 %
Drosophila melanogaster	Glutamate receptor IA	Glutamate receptor ionotropic, AMPA	907 aa	900 aa	40.6 %
Schistosoma mansoni	glutamate receptor kainate	Glutamate receptor ionotropic, AMPA	907 aa	753 aa	33.2 %
Echinococcus multilocularis	glutamate receptor 2	Glutamate receptor ionotropic, AMPA	907 aa	868 aa	30.4 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	779 aa	33.4 %
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	809 aa	33.6 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	888 aa	34.0 %
Drosophila melanogaster	NMDA receptor 2	Glutamate receptor ionotropic, AMPA	907 aa	789 aa	22.1 %
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	Glutamate receptor ionotropic, AMPA	907 aa	948 aa	30.6 %
Drosophila melanogaster	Glutamate receptor IIB	Glutamate receptor ionotropic, AMPA	907 aa	863 aa	27.8 %
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	779 aa	33.4 %
Echinococcus granulosus	glutamate receptor 2	Glutamate receptor ionotropic, AMPA	907 aa	875 aa	30.4 %
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	886 aa	34.2 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	809 aa	34.1 %
Onchocerca volvulus		Glutamate receptor ionotropic, AMPA	907 aa	796 aa	40.5 %
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	Glutamate receptor ionotropic, AMPA	907 aa	959 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	serine/threonine protein kinase	0.0057	0.1638	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0174	0.0174
Brugia malayi	steroid hormone receptor	0.0019	0.0176	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0174	0.0174
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0019	0.0176	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0176	0.0176
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0029	0.0561	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0176	0.0176
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0019	0.0176	0.002
Brugia malayi	nuclear receptor NHR-88	0.0019	0.0176	0.0176
Schistosoma mansoni	glutamate receptor NMDA	0.003	0.062	0.3047
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0057	0.1638	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0057	0.1638	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.003	0.062	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0176	0.0176
Onchocerca volvulus	Putative organic anion transporter	0.0279	1	1
Echinococcus granulosus	glutamate receptor 2	0.0025	0.0414	0.1642
Schistosoma mansoni	glutamate receptor kainate	0.003	0.062	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0174	0.0174
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0057	0.1638	1
Brugia malayi	MAP kinase sur-1	0.0057	0.1638	0.1638
Loa Loa (eye worm)	glutamate receptor 2	0.003	0.062	0.062
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0176	0.0176
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0019	0.0176	0.002
Brugia malayi	ecdysteroid receptor	0.0019	0.0176	0.0176
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0019	0.0176	0.002
Echinococcus granulosus	glutamate receptor 2	0.0036	0.0836	0.4525
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.003	0.062	0.3047
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0019	0.0176	0.0176
Schistosoma mansoni	RAR-like nuclear receptor	0.0019	0.0176	0.002
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0019	0.0176	0.0176
Brugia malayi	photoreceptor-specific nuclear receptor	0.0019	0.0176	0.0176
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0019	0.0176	0.0176
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0019	0.0176	0.0176
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0019	0.0176	0.002
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0019	0.0176	0.002
Echinococcus multilocularis	glutamate receptor 2	0.0036	0.0836	0.4525
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0176	0.0176
Echinococcus granulosus	mitogen activated protein kinase 3	0.0057	0.1638	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0057	0.1638	1
Loa Loa (eye worm)	hypothetical protein	0.0279	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0019	0.0176	0.002
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0019	0.0176	0.002
Giardia lamblia	Kinase, CMGC MAPK	0.0057	0.1638	0.5
Trypanosoma cruzi	MFS transporter, putative	0.0018	0.0174	0.106
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0019	0.0176	0.0176
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0057	0.1638	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0019	0.0176	0.0176
Brugia malayi	Glutamate receptor 2 precursor	0.003	0.062	0.062
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0036	0.0836	0.4525
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1638	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0019	0.0176	0.002
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0019	0.0176	0.0176
Schistosoma mansoni	glutamate receptor NMDA	0.0036	0.0836	0.4525
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0019	0.0176	0.002
Echinococcus multilocularis	glutamate receptor 2	0.0025	0.0414	0.1642
Schistosoma mansoni	glutamate receptor AMPA	0.003	0.062	0.3047
Echinococcus granulosus	mitogen activated protein kinase	0.0057	0.1638	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0019	0.0176	0.0176
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0836	0.4525
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.004	0.0983	0.553
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0019	0.0176	0.002
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0057	0.1638	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0019	0.0176	0.0003
Schistosoma mansoni	glutamate receptor kainate	0.003	0.062	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0174	0.0174
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1638	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0836	0.4525
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0174	0.0174
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0057	0.1638	1
Echinococcus granulosus	nmda type glutamate receptor	0.004	0.0983	0.553
Schistosoma mansoni	glutamate receptor AMPA	0.003	0.062	0.3047
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0019	0.0176	0.0176
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0019	0.0176	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0176	0.0176
Echinococcus multilocularis	FTZ F1 alpha	0.0019	0.0176	0.002
Schistosoma mansoni	thyroid hormone receptor	0.0019	0.0176	0.002
Brugia malayi	Nuclear hormone receptor-like 1	0.0019	0.0176	0.0176
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1638	0.5
Schistosoma mansoni	glutamate receptor kainate	0.003	0.062	0.3047
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0019	0.0176	0.0176
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0019	0.0176	0.002
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0176	0.0176
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1638	0.5
Brugia malayi	hypothetical protein	0.0018	0.0174	0.0174
Brugia malayi	Steroid receptor seven-up type 2	0.0019	0.0176	0.0176
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0019	0.0176	0.0176
Echinococcus multilocularis	glutamate receptor 2	0.003	0.062	0.3047
Brugia malayi	sodium-independent organic anion transporter family protein	0.0018	0.0174	0.0174
Schistosoma mansoni	thyroid hormone receptor	0.0019	0.0176	0.002
Onchocerca volvulus	Bile acid receptor homolog	0.0019	0.0176	0.0003
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0836	0.4525
Chlamydia trachomatis	glutamine binding protein	0.0029	0.0561	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0019	0.0176	0.002
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0019	0.0176	0.002
Loa Loa (eye worm)	steroid hormone receptor	0.0019	0.0176	0.0176
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0029	0.0561	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0836	0.4525
Schistosoma mansoni	coup transcription factor	0.0019	0.0176	0.002
Echinococcus granulosus	ecdysone induced protein 78C	0.0019	0.0176	0.002
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0176	0.0176
Schistosoma mansoni	retinoic acid receptor RXR	0.0019	0.0176	0.002
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0057	0.1638	1
Echinococcus multilocularis	nmda type glutamate receptor	0.004	0.0983	0.553
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0019	0.0176	0.002
Echinococcus multilocularis	ecdysone induced protein 78C	0.0019	0.0176	0.002
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0057	0.1638	1
Onchocerca volvulus		0.0019	0.0176	0.0003
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0019	0.0176	0.0176
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0029	0.0561	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0019	0.0176	0.0176
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0019	0.0176	0.002
Schistosoma mansoni	ATP-binding cassette transporter	0.003	0.062	0.3047
Trypanosoma brucei	protein kinase, putative	0.0057	0.1638	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0174	0.0174
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0036	0.0836	0.4525
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0019	0.0176	0.002
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0019	0.0176	0.002
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0836	0.4525
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0018	0.0174	0.0174
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0019	0.0176	0.0176
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0019	0.0176	0.0176
Brugia malayi	nuclear hormone receptor	0.0019	0.0176	0.0176
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0019	0.0176	0.002
Brugia malayi	sodium-independent organic anion transporter family protein	0.0018	0.0174	0.0174
Brugia malayi	Glutamate receptor 1 precursor	0.003	0.062	0.062
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0019	0.0176	0.0176
Brugia malayi	sodium-independent organic anion transporter family protein	0.0018	0.0174	0.0174
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0019	0.0176	0.0176
Schistosoma mansoni	nuclear hormone receptor	0.0019	0.0176	0.002
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0019	0.0176	0.0003
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0019	0.0176	0.002
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0057	0.1638	0.1638
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0057	0.1638	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0019	0.0176	0.002
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0029	0.0561	1
Brugia malayi	hypothetical protein	0.0018	0.0174	0.0174
Echinococcus granulosus	FTZ F1 alpha	0.0019	0.0176	0.002
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0836	0.4525
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0019	0.0176	0.002
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0029	0.0561	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0019	0.0176	0.0176
Loa Loa (eye worm)	glutamate receptor 1	0.003	0.062	0.062

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3252 nM	Antagonistic activity against Ionotropic glutamate receptor AMPA using kainate-evoked current in Xenopus oocytes injected with rat brain mRNA	ChEMBL.	11133083
IC50 (functional)	= 3252 nM	Antagonistic activity against Ionotropic glutamate receptor AMPA using kainate-evoked current in Xenopus oocytes injected with rat brain mRNA	ChEMBL.	11133083
IC50 (binding)	= 3500 nM	Binding affinity for Ionotropic glutamate receptor AMPA	ChEMBL.	11133083
IC50 (binding)	= 3500 nM	Binding affinity for Ionotropic glutamate receptor AMPA	ChEMBL.	11133083
IC50 (binding)	= 21000 nM	Binding affinity for N-methyl-D-aspartate glutamate receptor	ChEMBL.	11133083
IC50 (binding)	= 21000 nM	Binding affinity for N-methyl-D-aspartate glutamate receptor	ChEMBL.	11133083

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

PubChem: 15296278

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 153921