TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.669 | Formula: C29H42N4O3
H donors: 5 H acceptors: 3 LogP: 4.1 Rotable bonds: 20
Rule of 5 violations (Lipinski): 1
SMILES: NCCCNCCCCCCCCNC(=O)C(Cc1ccc(cc1)O)NC(=O)/C=C/c1ccccc1
InChi: 1S/C29H42N4O3/c30-19-10-21-31-20-8-3-1-2-4-9-22-32-29(36)27(23-25-13-16-26(34)17-14-25)33-28(35)18-15-24-11-6-5-7-12-24/h5-7,11-18,27,31,34H,1-4,8-10,19-23,30H2,(H,32,36)(H,33,35)/b18-15+
InChiKey: SLOHJIMGRFUNLE-OBGWFSINSA-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, ionotropic, AMPA 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor 4	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor subunit protein glur	Get druggable targets OG5_128645	All targets in OG5_128645
Brugia malayi	Glutamate receptor 2 precursor	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Brugia malayi	Glutamate receptor 1 precursor	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor subunit protein glur	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 1	Get druggable targets OG5_128645	All targets in OG5_128645
Loa Loa (eye worm)	glutamate receptor 1	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 4	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus granulosus	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645
Echinococcus multilocularis	glutamate receptor 2	Get druggable targets OG5_128645	All targets in OG5_128645

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	glutamate receptor, ionotropic, AMPA 1	906 aa	779 aa	33.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	glutamate receptor 2	0.0087	0.0328	0.4724
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0144	0.0694	1
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0765	0.468	1
Brugia malayi	beta-lactamase family protein	0.0144	0.0694	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0144	0.0694	0.0009
Mycobacterium ulcerans	lipoprotein LpqF	0.0765	0.468	0.4288
Mycobacterium leprae	conserved hypothetical protein	0.0144	0.0694	0.002
Mycobacterium tuberculosis	Probable hydrolase	0.0144	0.0694	0.0009
Mycobacterium tuberculosis	Conserved protein	0.0144	0.0694	0.0009
Echinococcus granulosus	glutamate receptor 4	0.0051	0.0096	0.1387
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0143	0.0686	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0144	0.0694	1
Echinococcus multilocularis	glutamate receptor 4	0.0051	0.0096	0.1387
Chlamydia trachomatis	transglycolase/transpeptidase	0.0143	0.0686	0.5
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0694	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.092	0.568	0.5362
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0765	0.468	0.4288
Echinococcus granulosus	glutamate receptor 2	0.0087	0.0328	0.4724
Trichomonas vaginalis	D-aminoacylase, putative	0.0144	0.0694	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0144	0.0694	0.0009
Plasmodium vivax	hypothetical protein, conserved	0.0144	0.0694	0.5
Trichomonas vaginalis	esterase, putative	0.0144	0.0694	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0144	0.0694	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0144	0.0694	0.0009
Echinococcus granulosus	beta LACTamase domain containing family member	0.0144	0.0694	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0144	0.0694	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0144	0.0694	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0694	1
Chlamydia trachomatis	transglycolase/transpeptidase	0.0143	0.0686	0.5
Echinococcus granulosus	glutamate receptor 1	0.0051	0.0096	0.1387
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0144	0.0694	0.0009
Trichomonas vaginalis	penicillin-binding protein, putative	0.0144	0.0694	1
Toxoplasma gondii	ABC1 family protein	0.0144	0.0694	0.5
Onchocerca volvulus		0.0144	0.0694	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0144	0.0694	1
Onchocerca volvulus		0.0144	0.0694	0.5
Mycobacterium ulcerans	hypothetical protein	0.0144	0.0694	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0694	1
Mycobacterium tuberculosis	Conserved protein	0.0144	0.0694	0.0009
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0062	0.0168	0.2425
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0144	0.0694	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0694	1
Mycobacterium tuberculosis	Conserved protein	0.0144	0.0694	0.0009
Mycobacterium ulcerans	esterase/lipase LipP	0.0144	0.0694	0.0009
Echinococcus multilocularis	glutamate receptor 2	0.0081	0.0291	0.4192
Brugia malayi	beta-lactamase	0.0144	0.0694	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0144	0.0694	1
Echinococcus multilocularis	glutamate receptor 2	0.0076	0.0256	0.3686
Mycobacterium tuberculosis	Probable esterase LipL	0.0144	0.0694	0.0009
Trypanosoma cruzi	hypothetical protein, conserved	0.0144	0.0694	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0144	0.0694	1
Onchocerca volvulus		0.0144	0.0694	0.5
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0143	0.0686	0.5
Brugia malayi	beta-lactamase family protein	0.0144	0.0694	1
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.1593	1	1
Trypanosoma brucei	beta lactamase	0.0765	0.468	1
Loa Loa (eye worm)	glutamate receptor 1	0.0081	0.0291	0.3257
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0087	0.0328	0.4724
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0143	0.0686	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0144	0.0694	0.5
Loa Loa (eye worm)	beta-lactamase	0.0144	0.0694	1
Echinococcus granulosus	glutamate receptor 2	0.0076	0.0256	0.3686
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0694	1
Mycobacterium ulcerans	beta-lactamase	0.0144	0.0694	0.0009
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0062	0.0168	0.2425
Trichomonas vaginalis	D-aminoacylase, putative	0.0144	0.0694	1
Mycobacterium leprae	Probable lipase LipE	0.0144	0.0694	0.002
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0087	0.0328	0.4724
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0694	1
Mycobacterium ulcerans	lipase LipD	0.0144	0.0694	0.0009
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0143	0.0686	0.5
Leishmania major	hypothetical protein, conserved	0.0144	0.0694	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.11 uM	Inhibition of the (-80 mV) current elicited by 100 microM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.	ChEMBL.	12477358
Ki (binding)	= 0.11 uM	Inhibition of the (-80 mV) current elicited by 100 microM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.	ChEMBL.	12477358
Ki (binding)	= 0.17 uM	Inhibition of the (-40 mV) current elicited by 100 microM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.	ChEMBL.	12477358
Ki (binding)	= 0.17 uM	Inhibition of the (-40 mV) current elicited by 100 microM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.	ChEMBL.	12477358
Ratio (functional)	= 1.5	Ratio of Ki value at -40 mV to that of -80 mV was determined	ChEMBL.	12477358

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: CHEMBL152736

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 264300