Detailed information for compound 64145

Basic information

Technical information
  • TDR Targets ID: 64145
  • Name: [6-hydroxy-2-(2-hydroxyphenyl)-1-benzothiophe n-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]met hanone
  • MW: 473.583 | Formula: C28H27NO4S
  • H donors: 2 H acceptors: 3 LogP: 6.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccccc1O
  • InChi: 1S/C28H27NO4S/c30-20-10-13-23-25(18-20)34-28(22-6-2-3-7-24(22)31)26(23)27(32)19-8-11-21(12-9-19)33-17-16-29-14-4-1-5-15-29/h2-3,6-13,18,30-31H,1,4-5,14-17H2
  • InChiKey: YCDSBBHRSVTTMX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [6-hydroxy-2-(2-hydroxyphenyl)benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone
  • [6-hydroxy-2-(2-hydroxyphenyl)-3-benzothiophenyl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone
  • [6-hydroxy-2-(2-hydroxyphenyl)benzothiophen-3-yl]-[4-(2-piperidinoethoxy)phenyl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References
Homo sapiens estrogen receptor 2 (ER beta) 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
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni voltage-gated potassium channel 0.1189 0.0604 0.0847
Schistosoma mansoni integrin beta subunit 0.8441 0.5739 1
Loa Loa (eye worm) hypothetical protein 0.4018 0.2607 0.2607
Echinococcus multilocularis integrin beta 2 1.0665 0.7314 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.2224 0.1337 0.1337
Loa Loa (eye worm) hypothetical protein 0.4106 0.267 0.267
Schistosoma mansoni hypothetical protein 0.1599 0.0895 0.1365
Echinococcus multilocularis potassium voltage gated channel protein 0.1189 0.0604 0.0661
Schistosoma mansoni integrin alpha-ps 0.1737 0.0993 0.1539
Echinococcus granulosus integrin beta 2 1.0665 0.7314 1
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.1137 0.0568 0.061
Echinococcus multilocularis integrin alpha 3 0.5705 0.3802 0.5112
Schistosoma mansoni integrin alpha-ps 0.3337 0.2125 0.3557
Echinococcus granulosus potassium voltage gated channel protein 0.1189 0.0604 0.0661
Brugia malayi Kelch motif family protein 0.2224 0.1337 0.1337
Brugia malayi hypothetical protein 0.2224 0.1337 0.1337
Echinococcus multilocularis integrin alpha ps 0.3337 0.2125 0.2778
Echinococcus multilocularis integrin alpha ps 0.1599 0.0895 0.1065
Loa Loa (eye worm) integrin alpha pat-2 0.9861 0.6745 0.6745
Echinococcus multilocularis integrin alpha ps 0.3337 0.2125 0.2778
Echinococcus granulosus integrin alpha ps 0.1599 0.0895 0.1065
Loa Loa (eye worm) hypothetical protein 0.5843 0.39 0.39
Loa Loa (eye worm) hypothetical protein 0.1737 0.0993 0.0993
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.1189 0.0604 0.0604
Brugia malayi Integrin alpha pat-2 precursor 0.7443 0.5033 0.5033
Loa Loa (eye worm) integrin beta-2 1.4458 1 1
Echinococcus granulosus integrin alpha 3 0.5705 0.3802 0.5112
Echinococcus granulosus potassium voltage gated channel subfamily A 0.1189 0.0604 0.0661
Echinococcus granulosus integrin alpha ps 0.3337 0.2125 0.2778
Loa Loa (eye worm) hypothetical protein 0.2224 0.1337 0.1337
Schistosoma mansoni integrin alpha 0.7443 0.5033 0.874
Loa Loa (eye worm) hypothetical protein 0.1599 0.0895 0.0895
Brugia malayi Integrin alpha cytoplasmic region family protein 0.4018 0.2607 0.2607
Loa Loa (eye worm) hypothetical protein 0.1189 0.0604 0.0604
Schistosoma mansoni voltage-gated potassium channel 0.1189 0.0604 0.0847

Activities

Activity type Activity value Assay description Source Reference
Decrease (functional) = 7.8 % Percent decrease in serum cholesterol relative to OVX control at 0.1 mg/kg in rat was determined (in vivo) ChEMBL. 9003514
Decrease (functional) = 19.5 % Percent decrease in serum cholesterol relative to OVX control at 1 mg/kg in rat ChEMBL. 9003514
Decrease (functional) = 33.2 % Percent decrease in serum cholesterol relative to OVX control at 10 mg/kg in rat was determined (in vivo) ChEMBL. 9003514
ED50 (functional) > 10 mg kg-1 Dose required to reduce serum cholesterol by 50% relative to OVX controls was determined (in vivo) ChEMBL. 9003514
IC50 (functional) = 10 nM Antagonism of estrogen action in a mammary tumor cell line was assayed via inhibition of MCF-7 cell proliferation stimulated by 10 e-11 M 17-beta-estradiol (in vitro) ChEMBL. 9003514
IC50 (functional) = 10 nM Antagonism of estrogen action in a mammary tumor cell line was assayed via inhibition of MCF-7 cell proliferation stimulated by 10 e-11 M 17-beta-estradiol (in vitro) ChEMBL. 9003514
MED (functional) > 10 mg kg-1 Minimum effective dose at which significant increase in uterine weight/body weight in rat was determined (in vivo) ChEMBL. 9003514
MED (functional) > 10 mg kg-1 Minimum effective dose at which significant increase in uterine eosinophil peroxidase (EPO) activity in rat was determined (in vivo) ChEMBL. 9003514
RBA (binding) = 0.057 In vitro relative binding affinity by competition with [3H]-17-beta-estradiol for estrogen receptor in MCF-7 cell lysate ChEMBL. 9003514
RBA (binding) = 0.057 In vitro relative binding affinity by competition with [3H]-17-beta-estradiol for estrogen receptor in MCF-7 cell lysate ChEMBL. 9003514

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

Bibliographic References

1 literature reference was collected for this gene.

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