TDR Targets

Basic information

Technical information

TDR Targets ID: 290042
Name: methyl 2-(4-hydroxyphenyl)-3-[4-(2-piperidin- 1-ylethoxy)benzoyl]-1-benzothiophene-6-carbox ylate
MW: 515.62 | Formula: C30H29NO5S
H donors: 1 H acceptors: 3 LogP: 6.3 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O
InChi: 1S/C30H29NO5S/c1-35-30(34)22-9-14-25-26(19-22)37-29(21-5-10-23(32)11-6-21)27(25)28(33)20-7-12-24(13-8-20)36-18-17-31-15-3-2-4-16-31/h5-14,19,32H,2-4,15-18H2,1H3
InChiKey: NENBCHWHPLNENA-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

methyl 2-(4-hydroxyphenyl)-3-[4-[2-(1-piperidyl)ethoxy]benzoyl]benzothiophene-6-carboxylate
2-(4-hydroxyphenyl)-3-[oxo-[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]-6-benzothiophenecarboxylic acid methyl ester
methyl 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]carbonyl-1-benzothiophene-6-carboxylate
2-(4-hydroxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzothiophene-6-carboxylic acid methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	estrogen receptor 1	Starlite/ChEMBL	No 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	histone lysine methyltransferase setb	0.0019	0.0218	0.0208
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0039	0.0728	0.0719
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0318	0.7876	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0318	0.7876	1
Schistosoma mansoni	ap endonuclease	0.0039	0.0723	0.0714
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0302	0.0105
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0562	0.0553
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0875	0.1061
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0039	0.0723	0.0714
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0875	0.0866
Chlamydia trachomatis	dihydrofolate reductase	0.0332	0.8249	0.5
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0924	0.0915
Treponema pallidum	fructose-bisphosphate aldolase	0.0318	0.7876	1
Schistosoma mansoni	hypothetical protein	0.0292	0.7211	0.7208
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0318	0.7876	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0332	0.8249	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0448	0.0438
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0318	0.7876	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0332	0.8249	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0924	0.088
Leishmania major	hypothetical protein, conserved	0.0025	0.036	0.0729
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.1159	0.3045
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.036	0.0729
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0318	0.7876	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.1432	0.1423
Schistosoma mansoni	ap endonuclease	0.0039	0.0723	0.0714
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1698	0.1844
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.109	0.1081
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0562	0.0682
Brugia malayi	PHD-finger family protein	0.0029	0.0462	0.056
Echinococcus multilocularis	cpg binding protein	0.0032	0.0542	0.0532
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0318	0.7876	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0562	0.0553
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0039	0.0723	0.2013
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0047	0.0924	1
Schistosoma mansoni	hypothetical protein	0.0022	0.0302	0.0292
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.109	0.1081
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0127	0.2985	1
Schistosoma mansoni	hypothetical protein	0.04	1	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0448	0.0543
Schistosoma mansoni	hypothetical protein	0.0017	0.0153	0.0143
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0039	0.0723	0.5
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0332	0.8249	1
Loa Loa (eye worm)	MBCTL1	0.0053	0.109	0.1087
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.2369	0.2678
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0019	0.0218	0.0208
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0318	0.7876	1
Schistosoma mansoni	zinc finger protein	0.0023	0.0313	0.0303
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.109	0.1081
Schistosoma mansoni	zinc finger protein	0.0017	0.0153	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0796	0.072
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0924	0.0915
Schistosoma mansoni	hypothetical protein	0.007	0.1533	0.1524
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0318	0.7876	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.109	0.1081
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0562	0.0429
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0192	0.4649	0.4643
Onchocerca volvulus		0.0047	0.0924	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.2369	0.2871
Brugia malayi	Dihydrofolate reductase	0.0332	0.8249	1
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0924	0.088
Brugia malayi	dihydrofolate reductase family protein	0.0332	0.8249	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0127	0.2985	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0039	0.0723	0.1385
Schistosoma mansoni	cpg binding protein	0.0032	0.0542	0.0532
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.036	0.0729
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.1432	0.1423
Brugia malayi	mbt repeat family protein	0.0047	0.0924	0.1121
Loa Loa (eye worm)	hypothetical protein	0.007	0.1533	0.1637
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0019	0.0202	0.0192
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0039	0.0723	0.2013
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0924	0.0915
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0924	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0862	0.0803
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0562	0.0429
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0127	0.2985	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0396	0.0386
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0318	0.7876	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0562	0.0553
Loa Loa (eye worm)	hypothetical protein	0.0053	0.109	0.1087
Echinococcus granulosus	dihydrofolate reductase	0.0332	0.8249	0.8247
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0924	0.0915
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0019	0.0218	0.0208
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0318	0.7876	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0562	0.0553
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0019	0.0218	0.0208
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0127	0.2985	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0019	0.0202	0.0192
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0562	0.0553
Brugia malayi	Bromodomain containing protein	0.0083	0.1859	0.2253
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0039	0.0723	0.2013
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0039	0.0728	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0957	0.092
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0396	0.0386
Echinococcus multilocularis	dihydrofolate reductase	0.0332	0.8249	0.8247
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.1533	0.1858
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0875	0.0819
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.036	0.0729
Brugia malayi	hypothetical protein	0.0016	0.0135	0.0164
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0155	0.3707	0.3965
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0924	0.0915
Schistosoma mansoni	bromodomain containing protein	0.007	0.1532	0.1523
Echinococcus multilocularis	zinc finger protein	0.0023	0.0313	0.0303
Brugia malayi	hypothetical protein	0.0025	0.036	0.0436
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0562	0.0553
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.2369	0.2871
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0448	0.0287
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0924	0.0915
Echinococcus granulosus	zinc finger protein	0.0023	0.0313	0.0303
Brugia malayi	Bromodomain containing protein	0.0042	0.0794	0.0963
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0875	0.0866
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0039	0.0723	0.2013
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.109	0.1081
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0875	0.0866
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0318	0.7876	1
Brugia malayi	mbt repeat family protein	0.0047	0.0924	0.1121
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0875	0.0866
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0562	0.0682
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.109	0.1322
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0562	0.0553
Loa Loa (eye worm)	hypothetical protein	0.0025	0.036	0.0177
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.1256	0.1247
Echinococcus granulosus	cpg binding protein	0.0032	0.0542	0.0532
Schistosoma mansoni	hypothetical protein	0.0033	0.0562	0.0553
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0155	0.3707	0.3965
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0875	0.0866
Schistosoma mansoni	dihydrofolate reductase	0.0332	0.8249	0.8247
Echinococcus multilocularis	dnaJ subfamily B	0.04	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2369	0.2678
Brugia malayi	exodeoxyribonuclease III family protein	0.0039	0.0723	0.0877
Schistosoma mansoni	cpg binding protein	0.0032	0.0542	0.0532
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0039	0.0723	0.1385
Schistosoma mansoni	hypothetical protein	0.0033	0.0562	0.0553
Echinococcus granulosus	GPCR family 2	0.0033	0.0562	0.0553
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0039	0.0723	0.0714
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0127	0.2985	1
Loa Loa (eye worm)	bromodomain containing protein	0.0019	0.0219	0.0002
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0875	0.0866
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0192	0.4649	0.4643
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0039	0.0723	0.0629
Loa Loa (eye worm)	dihydrofolate reductase	0.0332	0.8249	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0875	0.0866
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0202	0.0192
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0127	0.2985	1
Toxoplasma gondii	exonuclease III APE	0.0039	0.0723	0.1385
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0396	0.0386
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0202	0.0192

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 30 nM	Antagonist effect in breast tissue was assayed by inhibition of estrogen stimulated MCF-7 cell proliferation	ChEMBL.	No reference
IC50 (functional)	= 30 nM	Antagonist effect in breast tissue was assayed by inhibition of estrogen stimulated MCF-7 cell proliferation	ChEMBL.	No reference
Relative binding affinity (binding)	< 0.01	Affinity against estrogen receptor in MCF-7 cell lysate by competitive displacement of [3H]-Estradiol	ChEMBL.	No reference

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

PubChem: 10791955

Bibliographic References

No literature references available for this target.

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Detailed information for compound 290042