TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.663 | Formula: C27H43N5O2
H donors: 5 H acceptors: 2 LogP: 2.58 Rotable bonds: 20
Rule of 5 violations (Lipinski): 1
SMILES: NCCCNCCCCNCCCNC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)CCC
InChi: 1S/C27H43N5O2/c1-2-9-26(33)32-25(21-22-12-13-23-10-3-4-11-24(23)20-22)27(34)31-19-8-18-30-16-6-5-15-29-17-7-14-28/h3-4,10-13,20,25,29-30H,2,5-9,14-19,21,28H2,1H3,(H,31,34)(H,32,33)/t25-/m0/s1
InChiKey: UAGWZJAAQWXATC-VWLOTQADSA-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
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	809 aa	33.6 %
Onchocerca volvulus		Glutamate receptor ionotropic, AMPA	907 aa	796 aa	40.5 %
Drosophila melanogaster	NMDA receptor 2	Glutamate receptor ionotropic, AMPA	907 aa	789 aa	22.1 %
Schistosoma mansoni	glutamate receptor kainate	Glutamate receptor ionotropic, AMPA	907 aa	753 aa	33.2 %
Drosophila melanogaster	Glutamate receptor IA	Glutamate receptor ionotropic, AMPA	907 aa	900 aa	40.6 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	779 aa	33.4 %
Drosophila melanogaster	Glutamate receptor IIB	Glutamate receptor ionotropic, AMPA	907 aa	863 aa	27.8 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	809 aa	34.1 %
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 granulosus	glutamate receptor ionotrophic AMPA 3	Glutamate receptor ionotropic, AMPA	907 aa	948 aa	30.6 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	888 aa	34.0 %
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 receptor 2	Glutamate receptor ionotropic, AMPA	907 aa	868 aa	30.4 %
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
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0057	0.003	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0057	0.003	0.0042
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0057	0.003	0.0042
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0057	0.003	0.196
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0152	0.0155	0.2361
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0036	0.0003	0.0044
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0057	0.003	0.0463
Loa Loa (eye worm)	ACC-1 protein	0.0057	0.003	0.196
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0057	0.003	0.0463
Loa Loa (eye worm)	ACC-1 protein	0.0057	0.003	0.196
Schistosoma mansoni	nAChR subunit	0.0057	0.003	0.3231
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0057	0.003	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Entamoeba histolytica	hypothetical protein	0.0034	0	0.5
Onchocerca volvulus		0.0057	0.003	0.003
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0152	0.0155	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Onchocerca volvulus		0.0104	0.0093	0.0093
Loa Loa (eye worm)	LGC-31 protein	0.0057	0.003	0.196
Schistosoma mansoni	nAChR subunit	0.0057	0.003	0.3231
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.2085	0.2699	0.5
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0057	0.003	0.0463
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0057	0.003	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0093	0.598
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0057	0.003	0.0042
Schistosoma mansoni	nAChR subunit	0.0057	0.003	0.3231
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0057	0.003	0.0463
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0057	0.003	0.3231
Brugia malayi	Telomerase reverse transcriptase	0.555	0.7256	1
Schistosoma mansoni	nAChR subunit	0.0057	0.003	0.3231
Echinococcus multilocularis	glycine receptor subunit beta	0.0057	0.003	0.0463
Giardia lamblia	Telomerase catalytic subunit	0.2085	0.2699	0.5
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0094	0.6065
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.2085	0.2699	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0003	0.0044
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0152	0.0155	0.2361
Schistosoma mansoni	hypothetical protein	0.0106	0.0094	1
Onchocerca volvulus		0.0104	0.0093	0.0093
Onchocerca volvulus		0.0057	0.003	0.003
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0036	0.0003	0.0044
Echinococcus multilocularis	nAChR subunit	0.0057	0.003	0.0463
Echinococcus multilocularis	glutamate receptor 2	0.0036	0.0003	0.0044
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0057	0.003	0.0463
Brugia malayi	hypothetical protein	0.0106	0.0094	0.013
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0152	0.0155	0.2361
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Echinococcus granulosus	protection of telomeres protein 1	0.0535	0.0659	1
Brugia malayi	Cation transporter family protein	0.0057	0.003	0.0042
Plasmodium falciparum	telomerase reverse transcriptase	0.2085	0.2699	0.5
Leishmania major	telomerase reverse transcriptase, putative	0.2085	0.2699	0.5
Plasmodium vivax	telomerase reverse transcriptase, putative	0.2085	0.2699	0.5
Toxoplasma gondii	RNA-directed DNA polymerase	0.2085	0.2699	0.5
Brugia malayi	excitatory GABA receptor EXP-1A	0.0057	0.003	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0094	0.6065
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0152	0.0155	0.0214
Schistosoma mansoni	nAChR subunit	0.0057	0.003	0.3231
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0003	0.0044
Brugia malayi	hypothetical protein	0.0106	0.0094	0.013
Echinococcus granulosus	nmda type glutamate receptor	0.004	0.0008	0.0122
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0057	0.003	0.0042
Echinococcus multilocularis	protection of telomeres protein 1	0.0535	0.0659	1
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0057	0.003	0.196
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0152	0.0155	0.2361
Echinococcus granulosus	nAChR subunit	0.0057	0.003	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0003	0.0044
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0057	0.003	0.0042
Echinococcus multilocularis	glycine receptor subunit beta	0.0057	0.003	0.0463
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0057	0.003	0.196
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0057	0.003	0.3231
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.004	0.0008	0.0122
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0057	0.003	0.0042
Schistosoma mansoni	nAChR subunit	0.0057	0.003	0.3231
Echinococcus granulosus	glycine receptor subunit beta	0.0057	0.003	0.0463
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0057	0.003	0.0042
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0057	0.003	0.0463
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0003	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Brugia malayi	Cation transporter family protein	0.0104	0.0093	0.0128
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0057	0.003	0.0042
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0152	0.0155	0.2361
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0063	0.402
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0057	0.003	0.0463
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0104	0.0093	0.9859
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0057	0.003	0.0042
Trypanosoma brucei	telomerase reverse transcriptase	0.2085	0.2699	0.5
Schistosoma mansoni	nAChR subunit	0.0057	0.003	0.3231
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0057	0.003	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0155	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0093	0.598
Echinococcus granulosus	glycine receptor subunit beta	0.0057	0.003	0.0463
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0003	0.0044
Brugia malayi	Cation transporter family protein	0.0057	0.003	0.0042
Schistosoma mansoni	glutamate receptor NMDA	0.0036	0.0003	0.031
Onchocerca volvulus	Putative nachr subunit	0.0152	0.0155	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0104	0.0093	0.9859
Echinococcus granulosus	glutamate receptor 2	0.0036	0.0003	0.0044
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0057	0.003	0.0463
Onchocerca volvulus		0.0104	0.0093	0.0093
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0003	0.0044
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0057	0.003	0.0042
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0057	0.003	0.196
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0152	0.0155	0.2361
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0057	0.003	0.196
Onchocerca volvulus		0.0057	0.003	0.003
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0057	0.003	0.3231
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0057	0.003	0.3231
Echinococcus multilocularis	nmda type glutamate receptor	0.004	0.0008	0.0122
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0057	0.003	0.0463
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0057	0.003	0.0042
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0057	0.003	0.0042
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0057	0.003	0.0463
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0057	0.003	0.0463
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0057	0.003	0.0463
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0057	0.003	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0057	0.003	0.196
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0057	0.003	0.0042

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 uM	Inhibition of kainate-induced currents of rat ionotropic glutamate receptor AMPA expressed in Xenopus laevis oocytes	ChEMBL.	15634001
IC50 (binding)	= 0.1 uM	Inhibition of kainate-induced currents of rat ionotropic glutamate receptor AMPA expressed in Xenopus laevis oocytes	ChEMBL.	15634001

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

No external resources registered for this compound

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 335904