TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.251 | Formula: C19H16BrN3O5
H donors: 3 H acceptors: 6 LogP: 2.58 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)OC(c1ccccc1)C(=O)NCc1cc(Br)cc2c1nc(O)c(n2)O
InChi: 1S/C19H16BrN3O5/c1-10(24)28-16(11-5-3-2-4-6-11)17(25)21-9-12-7-13(20)8-14-15(12)23-19(27)18(26)22-14/h2-8,16H,9H2,1H3,(H,21,25)(H,22,26)(H,23,27)
InChiKey: OXTLSOIJOWVVRM-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 (NMDA) receptor subunit zeta 1	Starlite/ChEMBL	References
Rattus norvegicus	Glutamate receptor ionotropic, AMPA	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma mansoni	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	glutamate receptor 2	Glutamate receptor ionotropic, AMPA	907 aa	868 aa	30.4 %
Drosophila melanogaster	Glutamate receptor IA	Glutamate (NMDA) receptor subunit zeta 1	938 aa	979 aa	23.7 %
Schistosoma mansoni	glutamate receptor kainate	Glutamate receptor ionotropic, AMPA	907 aa	753 aa	33.2 %
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	Glutamate receptor ionotropic, AMPA	907 aa	959 aa	30.9 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	809 aa	34.1 %
Drosophila melanogaster	NMDA receptor 2	Glutamate (NMDA) receptor subunit zeta 1	938 aa	878 aa	27.4 %
Onchocerca volvulus		Glutamate receptor ionotropic, AMPA	907 aa	796 aa	40.5 %
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	Glutamate receptor ionotropic, AMPA	907 aa	948 aa	30.6 %
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	Glutamate receptor IIB	Glutamate receptor ionotropic, AMPA	907 aa	863 aa	27.8 %
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 %
Onchocerca volvulus	Putative 39S ribosomal protein L45, mitochondrial	Glutamate receptor ionotropic, AMPA	907 aa	799 aa	37.7 %
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Glutamate (NMDA) receptor subunit zeta 1	938 aa	822 aa	23.2 %
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	779 aa	33.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	dro:myosuppressin receptor	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	melatonin receptor type 1A	0.0078	0.0642	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0078	0.0642	0.5
Brugia malayi	ORL1-like opioid receptor	0.0078	0.0642	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Brugia malayi	putative neuropeptide receptor NPR1	0.0078	0.0642	0.5
Loa Loa (eye worm)	TYRA-2 protein	0.0078	0.0642	0.5
Echinococcus multilocularis	orexin receptor type 2	0.0078	0.0642	0.0642
Brugia malayi	Dopamine receptor protein 1	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0078	0.0642	0.0642
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0078	0.0642	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0078	0.0642	0.0642
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0078	0.0642	0.0642
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0078	0.0642	0.5
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0078	0.0642	0.0642
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0078	0.0642	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0078	0.0642	0.0642
Echinococcus multilocularis	g protein coupled receptor	0.0078	0.0642	0.0642
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0078	0.0642	0.0642
Echinococcus multilocularis	fmrfamide receptor	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	G protein-coupled receptor F59B2.13	0.0078	0.0642	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0145	0.7659	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0078	0.0642	0.0642
Echinococcus granulosus	nmda type glutamate receptor	0.0106	0.3536	0.3093
Onchocerca volvulus		0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0078	0.0642	0.5
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	G protein-coupled receptor	0.0078	0.0642	0.5
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0078	0.0642	0.0642
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0078	0.0642	0.0642
Onchocerca volvulus		0.0078	0.0642	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0078	0.0642	0.0642
Echinococcus multilocularis	neuropeptides capa receptor	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0078	0.0642	0.5
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0078	0.0642	0.0642
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0078	0.0642	0.0642
Onchocerca volvulus		0.0078	0.0642	0.5
Echinococcus multilocularis	serotonin receptor	0.0078	0.0642	0.0642
Brugia malayi	Melatonin receptor type 1A	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	neuropeptide F receptor	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus granulosus	glutamate receptor NMDA	0.0095	0.245	0.1932
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	Dopamine receptor protein 2	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0078	0.0642	0.0642
Echinococcus multilocularis	g-protein coupled receptor	0.0078	0.0642	0.0642
Onchocerca volvulus		0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0078	0.0642	0.0642
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0078	0.0642	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0078	0.0642	0.0642
Echinococcus multilocularis	fmrfamide receptor	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	G-protein coupled receptor	0.0078	0.0642	0.5
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0078	0.0642	0.0642
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0078	0.0642	0.0642
Echinococcus multilocularis	serotonin receptor	0.0078	0.0642	0.0642
Echinococcus multilocularis	sex peptide receptor	0.0078	0.0642	0.0642
Brugia malayi	Serotonin receptor	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	G protein coupled receptor 139	0.0078	0.0642	0.0642
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0078	0.0642	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0078	0.0642	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0078	0.0642	0.0642
Brugia malayi	sulfakinin receptor protein	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0078	0.0642	0.0642
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0078	0.0642	0.0642
Brugia malayi	neuropeptide F receptor	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0078	0.0642	0.5
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0078	0.0642	0.0642
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0078	0.0642	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	G-protein coupled receptor	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0078	0.0642	0.0642
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	putative neuropeptide receptor	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	Dopamine receptor	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Brugia malayi	Serotonin receptor	0.0078	0.0642	0.5
Brugia malayi	RE15519p	0.0078	0.0642	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0078	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0078	0.0642	0.0642
Brugia malayi	GnHR receptor homolog	0.0078	0.0642	0.5
Echinococcus multilocularis	somatostatin receptor	0.0078	0.0642	0.0642
Echinococcus multilocularis	allatostatin A receptor	0.0078	0.0642	0.0642
Echinococcus multilocularis	nmda type glutamate receptor	0.0106	0.3536	0.3536
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0078	0.0642	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0078	0.0642	0.0642
Loa Loa (eye worm)	neuropeptide F receptor	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	AKH receptor	0.0078	0.0642	0.5
Echinococcus multilocularis	glutamate receptor NMDA	0.0095	0.245	0.245
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0078	0.0642	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0078	0.0642	0.5
Brugia malayi	hypothetical protein	0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5
Brugia malayi	larval opioid receptor	0.0078	0.0642	0.5
Onchocerca volvulus		0.0078	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0642	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.04 uM	In vitro binding assay for the displacement of [3H]-MDL-105,519 from the glycine-site of NMDA receptors	ChEMBL.	9871605
IC50 (binding)	= 0.04 uM	In vitro binding assay for the displacement of [3H]-MDL-105,519 from the glycine-site of NMDA receptors	ChEMBL.	9871605
IC50 (binding)	> 10 uM	In vitro binding assay for the displacement of [3H]-AMPA from AMPA receptor	ChEMBL.	9871605
IC50 (binding)	> 10 uM	In vitro binding assay for the displacement of [3H]-AMPA from AMPA receptor	ChEMBL.	9871605

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: CHEMBL147952

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 252662