TDR Targets

Basic information

Technical information

TDR Targets ID: 1397138
Name: ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)me thyl]-1-benzofuran-3-carboxylate
MW: 331.406 | Formula: C19H25NO4
H donors: 0 H acceptors: 1 LogP: 3.67 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1c(CN2CCC(CC2)C)oc2c1cc(OC)cc2
InChi: 1S/C19H25NO4/c1-4-23-19(21)18-15-11-14(22-3)5-6-16(15)24-17(18)12-20-9-7-13(2)8-10-20/h5-6,11,13H,4,7-10,12H2,1-3H3
InChiKey: GFUXOVBMILUFAI-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

ethyl 5-methoxy-2-[(4-methyl-1-piperidyl)methyl]benzofuran-3-carboxylate
5-methoxy-2-[(4-methyl-1-piperidinyl)methyl]-3-benzofurancarboxylic acid ethyl ester
5-methoxy-2-[(4-methyl-1-piperidyl)methyl]benzofuran-3-carboxylic acid ethyl ester
MLS000078250
SMR000035046
Oprea1_279985
3-Benzofurancarboxylic acid, 5-methoxy-2-[(4-methyl-1-piperidinyl)methyl]-, ethyl ester
Ethyl 5-methoxy-2-[(4-methyl-1-piperidinyl)methyl]-1-benzofuran-3-carboxylate
A2241/0094365

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid stimulating hormone receptor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	photoreceptor-specific nuclear receptor	0.0008	0.0142	0.0142
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0008	0.0142	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0142	0.0142
Brugia malayi	Nuclear hormone receptor-like 1	0.0008	0.0142	0.0142
Schistosoma mansoni	retinoic acid receptor RXR	0.0008	0.0142	0.0196
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2027	0.2027
Brugia malayi	MH2 domain containing protein	0.0116	0.4055	0.4055
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0008	0.0142	0.0196
Schistosoma mansoni	RAR-like nuclear receptor	0.0008	0.0142	0.0196
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0125	0.4393	0.4393
Onchocerca volvulus		0.0008	0.0142	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0125	0.4393	0.4393
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0008	0.0142	0.0196
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0008	0.0142	0.0142
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0128	0.0176
Schistosoma mansoni	hypothetical protein	0.0019	0.0532	0.0732
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0008	0.0142	0.0196
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1847	0.1847
Echinococcus granulosus	geminin	0.0205	0.7273	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2027	0.2027
Echinococcus granulosus	FTZ F1 alpha	0.0008	0.0142	0.0196
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.4055	0.4055
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4393	0.604
Schistosoma mansoni	Smad4	0.0008	0.0128	0.0176
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0008	0.0142	0.0196
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0008	0.0142	0.0196
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4393	0.604
Schistosoma mansoni	hypothetical protein	0.0019	0.0532	0.0732
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0532	0.0532
Brugia malayi	MH2 domain containing protein	0.0008	0.0128	0.0128
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0532	0.0732
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4393	0.604
Brugia malayi	nuclear receptor NHR-88	0.0008	0.0142	0.0142
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1335	0.1335
Echinococcus multilocularis	smad	0.0008	0.0128	0.0176
Brugia malayi	Steroid receptor seven-up type 2	0.0008	0.0142	0.0142
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0008	0.0142	0.0196
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0008	0.0142	0.0142
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0532	0.0732
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0008	0.0142	0.0196
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2027	0.2027
Echinococcus multilocularis	geminin	0.0205	0.7273	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0008	0.0142	0.0196
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0128	0.0128
Echinococcus granulosus	tar DNA binding protein	0.0125	0.4393	0.604
Schistosoma mansoni	nuclear hormone receptor	0.0008	0.0142	0.0196
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0008	0.0142	0.0142
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0128	0.0176
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0128	0.0176
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0008	0.0142	0.0142
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0008	0.0142	0.0142
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0142	0.0142
Schistosoma mansoni	hypothetical protein	0.0019	0.0532	0.0732
Echinococcus multilocularis	tar DNA binding protein	0.0125	0.4393	0.604
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0532	0.0532
Schistosoma mansoni	hypothetical protein	0.0205	0.7273	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1847	0.1847
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0008	0.0142	0.0196
Loa Loa (eye worm)	steroid hormone receptor	0.0008	0.0142	0.0142
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4393	0.604
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1847	0.2539
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0128	0.0176
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0532	0.0532
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0008	0.0142	0.0142
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0128	0.0176
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0142	0.0196
Echinococcus granulosus	GPCR family 2	0.0019	0.0532	0.0732
Brugia malayi	MH2 domain containing protein	0.0008	0.0128	0.0128
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0142	0.0196
Onchocerca volvulus	Bile acid receptor homolog	0.0008	0.0142	0.5
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0128	0.0176
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1847	0.2539
Echinococcus granulosus	ecdysone induced protein 78C	0.0008	0.0142	0.0196
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0128	0.0176
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0142	0.0142
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0142	0.0142
Brugia malayi	TAR-binding protein	0.0125	0.4393	0.4393
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.4055	0.4055
Loa Loa (eye worm)	hypothetical protein	0.006	0.2027	0.2027
Schistosoma mansoni	smad	0.0008	0.0128	0.0176
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0008	0.0142	0.0142
Brugia malayi	Smad1	0.0008	0.0128	0.0128
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0008	0.0142	0.0196
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1847	0.2539
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0008	0.0142	0.0142
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0142	0.0196
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0142	0.0142
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0008	0.0142	0.0196
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0532	0.0732
Brugia malayi	steroid hormone receptor	0.0008	0.0142	0.0142
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0532	0.0732
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0008	0.0142	0.5
Echinococcus granulosus	smad	0.0008	0.0128	0.0176
Brugia malayi	RNA binding protein	0.0125	0.4393	0.4393
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0008	0.0142	0.0196
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0008	0.0142	0.0196
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0532	0.0732
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1847	0.2539
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1335	0.1335
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.0142	0.0142
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0008	0.0142	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0142	0.0142
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0008	0.0142	0.0142
Echinococcus multilocularis	ecdysone induced protein 78C	0.0008	0.0142	0.0196
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0008	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0142	0.0142
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0008	0.0142	0.0196
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0008	0.0142	0.0196
Loa Loa (eye worm)	Smad1	0.0008	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0142	0.0142
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0008	0.0142	0.0142
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0008	0.0142	0.0142
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0128	0.0128
Schistosoma mansoni	tar DNA-binding protein	0.0125	0.4393	0.604
Echinococcus multilocularis	FTZ F1 alpha	0.0008	0.0142	0.0196
Schistosoma mansoni	hypothetical protein	0.0019	0.0532	0.0732
Echinococcus granulosus	Smad4	0.0008	0.0128	0.0176
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.0142	0.0142
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0008	0.0142	0.0142
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0532	0.0532
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1847	0.2539
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0008	0.0142	0.0196
Schistosoma mansoni	hypothetical protein	0.0205	0.7273	1
Loa Loa (eye worm)	RNA binding protein	0.0125	0.4393	0.4393
Brugia malayi	nuclear hormone receptor	0.0008	0.0142	0.0142
Schistosoma mansoni	coup transcription factor	0.0008	0.0142	0.0196
Brugia malayi	ecdysteroid receptor	0.0008	0.0142	0.0142
Brugia malayi	MH1 domain containing protein	0.0008	0.0128	0.0128
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0008	0.0142	0.0142
Schistosoma mansoni	hypothetical protein	0.0041	0.1335	0.1836
Schistosoma mansoni	thyroid hormone receptor	0.0008	0.0142	0.0196
Onchocerca volvulus	Protein ultraspiracle homolog	0.0008	0.0142	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1847	0.2539
Brugia malayi	MH1 domain containing protein	0.0008	0.0128	0.0128
Brugia malayi	RNA recognition motif domain containing protein	0.0125	0.4393	0.4393
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0142	0.0142
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1847	0.2539
Echinococcus multilocularis	Smad4	0.0008	0.0128	0.0176
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0128	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0142	0.0142
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0008	0.0142	0.0196

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	25.9185 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1521695

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1397138