TDR Targets

Basic information

Technical information

TDR Targets ID: 66636
Name: 1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1- benzofuran-5-yl]-3-methylurea
MW: 405.488 | Formula: C21H31N3O5
H donors: 2 H acceptors: 1 LogP: 3.03 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)Nc1c(OCCN2CCCCCCC2)c(OC)c2c(c1OC)cco2
InChi: 1S/C21H31N3O5/c1-22-21(25)23-16-17(26-2)15-9-13-28-18(15)20(27-3)19(16)29-14-12-24-10-7-5-4-6-8-11-24/h9,13H,4-8,10-12,14H2,1-3H3,(H2,22,23,25)
InChiKey: LLLSULFNTQYVIA-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-benzofuran-5-yl]-3-methyl-urea
1-[6-[2-(1-azocanyl)ethoxy]-4,7-dimethoxy-5-benzofuranyl]-3-methylurea
1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methyl-urea
66203-02-9
BRN 1668976
N-(4,7-Dimethoxy-6-(2-(octahydro-azocin-1-yl)ethoxy)-5-benzofuranyl)-N'-methylurea
Urea, 1-(4,7-dimethoxy-6-(2-(octahydro-azocin-1-yl)ethoxy)-5-benzofuranyl)-3-methyl-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0231	0.0802
Echinococcus multilocularis	ecdysone induced protein 78C	0.0071	0.0458	0.0458
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.0371	1
Loa Loa (eye worm)	steroid hormone receptor	0.0071	0.0458	0.1589
Brugia malayi	nuclear hormone receptor	0.0071	0.0458	0.1589
Toxoplasma gondii	hypothetical protein	0.0082	0.0585	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0071	0.0458	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0038	0.0049	0.0058
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.0404	0.1403
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0404	0.0478
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0071	0.0458	0.1589
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.0371	0.0439
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0089	0.0669	0.0669
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0071	0.0458	0.1589
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0082	0.0585	0.203
Onchocerca volvulus	Protein ultraspiracle homolog	0.0071	0.0458	1
Echinococcus granulosus	carbonic anhydrase	0.0082	0.0585	0.0692
Schistosoma mansoni	nuclear hormone receptor	0.0071	0.0458	0.0542
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0271	0.2881	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0174	0.1706	1
Brugia malayi	steroid hormone receptor	0.0071	0.0458	0.1589
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0082	0.0585	0.203
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0049	0.017
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.0404	0.0404
Schistosoma mansoni	hypothetical protein	0.0082	0.0585	0.0692
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0071	0.0458	0.1589
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0174	0.1706	0.202
Onchocerca volvulus		0.007	0.0438	0.9558
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.0737	0.0873
Brugia malayi	exodeoxyribonuclease III family protein	0.0041	0.0091	0.0317
Schistosoma mansoni	hypothetical protein	0.0036	0.0029	0.0034
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0071	0.0458	0.1589
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0082	0.0585	0.203
Loa Loa (eye worm)	RNA binding protein	0.0067	0.0404	0.1403
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0071	0.0458	0.0542
Schistosoma mansoni	ap endonuclease	0.0041	0.0091	0.0108
Brugia malayi	RNA binding protein	0.0067	0.0404	0.1403
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0071	0.0458	0.0542
Echinococcus granulosus	FTZ F1 alpha	0.0071	0.0458	0.0542
Echinococcus granulosus	ecdysone induced protein 78C	0.0071	0.0458	0.0542
Brugia malayi	photoreceptor-specific nuclear receptor	0.0071	0.0458	0.1589
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0404	0.0478
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0049	0.017
Onchocerca volvulus	Bile acid receptor homolog	0.0071	0.0458	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0089	0.0669	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0231	0.0802
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0041	0.0091	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0071	0.0458	0.0542
Plasmodium falciparum	carbonic anhydrase	0.0082	0.0585	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0049	0.017
Brugia malayi	hypothetical protein	0.0038	0.0049	0.017
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0404	0.0478
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0038	0.0049	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0071	0.0458	0.1589
Brugia malayi	TAR-binding protein	0.0067	0.0404	0.1403
Brugia malayi	Nuclear hormone receptor-like 1	0.0038	0.0049	0.017
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0458	0.1589
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0071	0.0458	0.0542
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0174	0.1706	0.5923
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0041	0.0091	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0071	0.0458	0.1589
Echinococcus multilocularis	carbonic anhydrase	0.0082	0.0585	0.0585
Brugia malayi	Nuclear hormone receptor-like 1	0.0071	0.0458	0.1589
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.0737	0.0737
Schistosoma mansoni	thyroid hormone receptor	0.0071	0.0458	0.0542
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0071	0.0458	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0458	0.1589
Echinococcus multilocularis	carbonic anhydrase II	0.0174	0.1706	0.1706
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0094	0.0737	0.0737
Schistosoma mansoni	retinoic acid receptor RXR	0.0071	0.0458	0.0542
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0174	0.1706	0.5923
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0038	0.0049	0.0058
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0038	0.0049	0.017
Schistosoma mansoni	carbonic anhydrase-related	0.0082	0.0585	0.0692
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0071	0.0458	0.1589
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0091	0.5
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0458	0.1589
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0071	0.0458	0.1589
Schistosoma mansoni	coup transcription factor	0.0071	0.0458	0.0542
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0071	0.0458	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0086	0.064	0.222
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.0404	0.1403
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.0371	0.566
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0071	0.0458	0.0458
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0404	0.0478
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.0091	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0737	0.0873
Echinococcus multilocularis	carbonic anhydrase	0.0082	0.0585	0.0585
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0071	0.0458	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0049	0.017
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0071	0.0458	0.1589
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.0371	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0071	0.0458	0.1589
Schistosoma mansoni	RAR-like nuclear receptor	0.0071	0.0458	0.0542
Schistosoma mansoni	hypothetical protein	0.0179	0.1766	0.209
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0071	0.0458	0.0542
Echinococcus multilocularis	geminin	0.0179	0.1766	0.1766
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0737	0.0873
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.0404	0.1403
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0091	0.5
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0174	0.1706	0.5923
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0071	0.0458	0.0458
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.0371	0.0439
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0174	0.1706	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0585	0.203
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0458	0.1589
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0071	0.0458	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0049	0.017
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0041	0.0091	0.0108
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0071	0.0458	0.1589
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0071	0.0458	0.0542
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0038	0.0049	0.0049
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0094	0.0737	0.256
Echinococcus multilocularis	carbonic anhydrase	0.0082	0.0585	0.0585
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0231	0.0802
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0231	0.0802
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0029	0.0099
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0071	0.0458	0.0458
Brugia malayi	nuclear receptor NHR-88	0.0071	0.0458	0.1589
Schistosoma mansoni	hypothetical protein	0.0179	0.1766	0.209
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0071	0.0458	0.1589
Schistosoma mansoni	thyroid hormone receptor	0.0071	0.0458	0.0542
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0174	0.1706	0.202
Schistosoma mansoni	ap endonuclease	0.0041	0.0091	0.0108
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0041	0.0091	0.5
Loa Loa (eye worm)	hypothetical protein	0.0271	0.2881	1
Schistosoma mansoni	jun-related protein	0.0072	0.0467	0.0553
Echinococcus granulosus	geminin	0.0179	0.1766	0.209
Echinococcus multilocularis	microtubule associated protein 2	0.0729	0.8449	0.8449
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.0371	0.173
Brugia malayi	Steroid receptor seven-up type 2	0.0071	0.0458	0.1589
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0041	0.0091	0.0091
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0094	0.0737	0.0873
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0071	0.0458	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0585	0.203
Schistosoma mansoni	hypothetical protein	0.0055	0.0255	0.0302
Echinococcus granulosus	carbonic anhydrase	0.0082	0.0585	0.0692
Schistosoma mansoni	microtubule-associated protein tau	0.0729	0.8449	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0094	0.0737	0.256
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0071	0.0458	0.1589
Echinococcus granulosus	jun protein	0.0089	0.0669	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0458	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0271	0.2881	1
Echinococcus multilocularis	jun protein	0.0089	0.0669	0.0669
Schistosoma mansoni	carbonic anhydrase	0.0082	0.0585	0.0692
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0071	0.0458	0.0542
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0071	0.0458	0.0458
Brugia malayi	nuclear receptor RXR	0.0038	0.0049	0.017
Echinococcus granulosus	carbonic anhydrase	0.0082	0.0585	0.0692
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0071	0.0458	0.0458
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0029	0.0099
Brugia malayi	Nuclear hormone receptor-like 1	0.0038	0.0049	0.017
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0458	0.1589
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0071	0.0458	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0458	0.1589
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0094	0.0737	0.0873
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0041	0.0091	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0071	0.0458	0.1589
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0071	0.0458	0.1589
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0071	0.0458	0.0542
Brugia malayi	bZIP transcription factor family protein	0.0089	0.0669	0.2322
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0071	0.0458	0.0542
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.0371	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0071	0.0458	0.0542
Onchocerca volvulus		0.0071	0.0458	1
Brugia malayi	ecdysteroid receptor	0.0071	0.0458	0.1589
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0071	0.0458	0.0542
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0071	0.0458	0.0542
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0082	0.0585	0.203
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0071	0.0458	0.0458
Schistosoma mansoni	hypothetical protein	0.0072	0.0467	0.0553
Brugia malayi	NNMT/PNMT/TEMT family protein	0.0271	0.2881	1
Brugia malayi	hypothetical protein	0.007	0.0438	0.1519
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0071	0.0458	0.0542
Brugia malayi	hypothetical protein	0.0038	0.0049	0.017
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0404	0.0478
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.0371	0.0371
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.0371	0.0439
Echinococcus granulosus	microtubule associated protein 2	0.0729	0.8449	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0082	0.0585	0.203
Echinococcus granulosus	tar DNA binding protein	0.0067	0.0404	0.0478
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0174	0.1706	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.0174	0.1706	0.5923
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0082	0.0585	0.203
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0585	0.203
Echinococcus multilocularis	FTZ F1 alpha	0.0071	0.0458	0.0458
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0458	0.1589
Schistosoma mansoni	carbonic anhydrase-related	0.0082	0.0585	0.0692
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0041	0.0091	0.0317
Leishmania major	carbonic anhydrase-like protein	0.0174	0.1706	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.0371	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0071	0.0458	0.0458
Schistosoma mansoni	carbonic anhydrase-related	0.0082	0.0585	0.0692
Echinococcus granulosus	carbonic anhydrase II	0.0174	0.1706	0.202

Activities

Activity type	Activity value	Assay description	Source	Reference
Duration (functional)	= 30 min	Duration for the sinus rhythm recovery was measured	ChEMBL.	7205883
ISC (functional)	0 %	Activity against harris coronary ligation induced ventricular arrhythmia was measured as percent of initial sinus complexes after dose 2mg/kg,iv; Inactive	ChEMBL.	7205883
LD50 (ADMET)	= 14 mg kg-1	Toxicity estimated in mouse as LD50 by intravenous administration	ChEMBL.	7205883
LD50 (ADMET)	= 14 mg kg-1	Toxicity estimated in mouse as LD50 by intravenous administration	ChEMBL.	7205883
SRR (functional)	= 100 %	Activity against ouabain-induced ventricular arrhythmia of the compound was measured as percent of sinus rhythm recovery at dose of 2 mg/kg iv	ChEMBL.	7205883

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: CHEMBL295235
PubChem: 3050337

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 66636