Detailed information for compound 182019

Basic information

Technical information
  • TDR Targets ID: 182019
  • Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[but anoyl(butyl)amino]ethyl]-2-(4-methoxyphenyl)p yrrolidine-3-carboxylic acid
  • MW: 510.622 | Formula: C29H38N2O6
  • H donors: 1 H acceptors: 3 LogP: 1.93 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCN(C(=O)CCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2
  • InChi: 1S/C29H38N2O6/c1-4-6-14-30(26(32)7-5-2)15-16-31-18-23(21-10-13-24-25(17-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,17,23,27-28H,4-7,14-16,18-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
  • InChiKey: GZQLLPOYDZGARN-QPVYNBJUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(1-oxobutyl)amino]ethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(butyryl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butanoyl-butylamino)ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butanoyl-butyl-amino)ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butyl-(1-oxobutyl)amino)ethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(butyl-butyryl-amino)ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Endothelin receptor ET-B Starlite/ChEMBL References
Rattus norvegicus Endothelin receptor ET-A Starlite/ChEMBL 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Onchocerca volvulus Endothelin receptor ET-B   443 aa 371 aa 20.5 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Endothelin receptor ET-B   443 aa 392 aa 23.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus ecdysone induced protein 78C 0.0008 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0008 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 1 1
Brugia malayi steroid hormone receptor 0.0008 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0008 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0008 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0008 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Onchocerca volvulus 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0008 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0008 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0008 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 1 1
Schistosoma mansoni nuclear hormone receptor 0.0008 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 1 1
Brugia malayi nuclear hormone receptor 0.0008 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0008 1 1
Schistosoma mansoni coup transcription factor 0.0008 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 1 1
Schistosoma mansoni thyroid hormone receptor 0.0008 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 1 1
Echinococcus granulosus FTZ F1 alpha 0.0008 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0008 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0008 1 1
Brugia malayi nuclear receptor NHR-88 0.0008 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 1 1
Schistosoma mansoni thyroid hormone receptor 0.0008 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM Ability to displace endothelin ([125I]-ET-1) from endothelin A receptor derived from MMQ cells of rodent. ChEMBL. 9379441
IC50 (binding) = 20 nM Ability to displace endothelin ([125I]-ET-1) from endothelin A receptor derived from MMQ cells of rodent. ChEMBL. 9379441
IC50 (binding) = 850 nM Ability to displace endothelin ([125I]-ET-3) from endothelin B receptor derived from cerebellar tissue of porcine. ChEMBL. 9379441
IC50 (binding) = 850 nM Ability to displace endothelin ([125I]-ET-3) from endothelin B receptor derived from cerebellar tissue of porcine. ChEMBL. 9379441
Ratio (binding) = 43 Ratio of endothelin A receptor and endothelin B receptor. ChEMBL. 9379441
Ratio (binding) = 43 Ratio of endothelin A receptor and endothelin B receptor. ChEMBL. 9379441

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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