Detailed information for compound 2008097

Basic information

Technical information
  • TDR Targets ID: 2008097
  • Name: 2-(4-methoxyphenyl)-3-methyl-1-[[4-(2-piperid in-1-ylethoxy)phenyl]methyl]indol-5-ol
  • MW: 470.603 | Formula: C30H34N2O3
  • H donors: 1 H acceptors: 1 LogP: 6.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1c(C)c2c(n1Cc1ccc(cc1)OCCN1CCCCC1)ccc(c2)O
  • InChi: 1S/C30H34N2O3/c1-22-28-20-25(33)10-15-29(28)32(30(22)24-8-13-26(34-2)14-9-24)21-23-6-11-27(12-7-23)35-19-18-31-16-4-3-5-17-31/h6-15,20,33H,3-5,16-19,21H2,1-2H3
  • InChiKey: ZKGNASAASHNODG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-methoxyphenyl)-3-methyl-1-[[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]indol-5-ol
  • 2-(4-methoxyphenyl)-3-methyl-1-[[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]-5-indolol
  • 2-(4-methoxyphenyl)-3-methyl-1-[4-(2-piperidinoethoxy)benzyl]indol-5-ol

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0016 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0016 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0016 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0016 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0016 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Onchocerca volvulus 0.0016 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0016 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0016 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0016 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0016 0.5 0.5
Brugia malayi steroid hormone receptor 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0016 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0016 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0016 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0016 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0016 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0016 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0016 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0016 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0016 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0016 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0016 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0016 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0016 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0016 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0016 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0016 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0016 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0016 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0016 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0016 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 300 nM BindingDB_Patents: Binding Assay. The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point was gathered in triplicate. 100 uG/100 uL of the receptor preparation was aliquoted per well. A saturating dose of 2.5 nM [3H]17beta-estradiol+competitor (or buffer) in a 50 uL volume was added in the preliminary competition when 100x and 500x competitor were evaluated, only 0.8 nM [3H]17beta-estradiol was used. The plate was incubated at room temperature for 2.5 h. At the end of this incubation period 150 uL of ice-cold dextran coated charcoal (5% activated charcoal coated with 0.05% 69K dextran) was added to each well and the plate was immediately centrifuged at 99 g for 5 minutes at 4 C. 200 uL of the supernatant solution was then removed for scintillation counting. Samples were counted to 2% or 10 minutes, whichever occurs first. 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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