Detailed information for compound 108607

Basic information

Technical information
  • TDR Targets ID: 108607
  • Name: 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1 H-isoquinolin-2-yl]-2-cyclohexylsulfanyl-2-(3 ,4-dimethoxyphenyl)heptanenitrile
  • MW: 601.239 | Formula: C33H45ClN2O4S
  • H donors: 0 H acceptors: 1 LogP: 7.46 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: ClCCOc1cc2CN(CCCCCC(c3ccc(c(c3)OC)OC)(SC3CCCCC3)C#N)CCc2cc1OC
  • InChi: 1S/C33H45ClN2O4S/c1-37-29-13-12-27(22-31(29)39-3)33(24-35,41-28-10-6-4-7-11-28)15-8-5-9-17-36-18-14-25-20-30(38-2)32(40-19-16-34)21-26(25)23-36/h12-13,20-22,28H,4-11,14-19,23H2,1-3H3
  • InChiKey: QWYKNGNJCDCWLF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(cyclohexylthio)-2-(3,4-dimethoxyphenyl)heptanenitrile
  • 7-[7-(2-chloroethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(cyclohexylthio)-2-(3,4-dimethoxyphenyl)enanthonitrile

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni coup transcription factor 0.0031 0.147 1
Schistosoma mansoni retinoic acid receptor RXR 0.0031 0.147 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 0.147 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.147 0.147
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 0.147 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.147 0.147
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0017 0.003 0.0203
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.147 0.147
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.147 0.147
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 0.147 1
Brugia malayi nuclear receptor NHR-88 0.0031 0.147 0.147
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.147 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.147 0.147
Schistosoma mansoni thyroid hormone receptor 0.0031 0.147 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 0.147 1
Brugia malayi steroid hormone receptor 0.0031 0.147 0.147
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.147 0.147
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.147 0.147
Loa Loa (eye worm) hypothetical protein 0.0017 0.003 0.003
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 0.147 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 0.147 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.147 0.147
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.147 0.147
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 0.147 1
Brugia malayi Steroid receptor seven-up type 2 0.0031 0.147 0.147
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 0.147 1
Brugia malayi ecdysteroid receptor 0.0031 0.147 0.147
Schistosoma mansoni thyroid hormone receptor 0.0031 0.147 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.147 0.147
Loa Loa (eye worm) hypothetical protein 0.0031 0.147 0.147
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 0.147 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.147 0.147
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.147 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 0.147 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 0.147 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0017 0.003 0.003
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 0.147 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.147 0.147
Echinococcus granulosus ecdysone induced protein 78C 0.0031 0.147 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0017 0.003 0.003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.147 0.147
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.147 0.147
Schistosoma mansoni RAR-like nuclear receptor 0.0031 0.147 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0017 0.003 0.0203
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 0.147 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.147 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 0.147 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.147 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.147 0.147
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.147 0.147
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.147 0.147
Echinococcus multilocularis FTZ F1 alpha 0.0031 0.147 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 0.147 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.147 0.147
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0.147 1
Schistosoma mansoni nuclear hormone receptor 0.0031 0.147 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 0.147 1
Brugia malayi nuclear receptor RXR 0.0017 0.003 0.003
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.147 0.147
Loa Loa (eye worm) hypothetical protein 0.0017 0.003 0.003
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.147 0.147
Loa Loa (eye worm) hypothetical protein 0.0031 0.147 0.147
Brugia malayi nuclear hormone receptor 0.0031 0.147 0.147
Echinococcus granulosus FTZ F1 alpha 0.0031 0.147 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.147 0.147
Brugia malayi hypothetical protein 0.0017 0.003 0.003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.147 0.147
Loa Loa (eye worm) hypothetical protein 0.0031 0.147 0.147
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0.147 0.147
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 0.147 1
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.003 0.003
Loa Loa (eye worm) POT family protein 0.0119 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0017 0.003 0.0203
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.147 0.147
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0017 0.003 0.0203
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 0.147 1
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.003 0.003
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.147 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.147 0.147
Brugia malayi hypothetical protein 0.0017 0.003 0.003
Onchocerca volvulus 0.0031 0.147 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0031 0.147 0.147
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.147 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.147 0.147
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.147 0.147

Activities

Activity type Activity value Assay description Source Reference
logP (ADMET) = 6.87 Partition coefficient (logP) ChEMBL. 10377220

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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