Detailed information for compound 183389

Basic information

Technical information
  • TDR Targets ID: 183389
  • Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-di methoxyphenyl)-1-[2-[pentylsulfonyl(propyl)am ino]ethyl]pyrrolidine-3-carboxylic acid
  • MW: 590.728 | Formula: C30H42N2O8S
  • H donors: 1 H acceptors: 4 LogP: 2.3 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCN(S(=O)(=O)CCCCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)OC)OC)C(=O)O)c1ccc2c(c1)OCO2
  • InChi: 1S/C30H42N2O8S/c1-5-7-8-16-41(35,36)32(13-6-2)15-14-31-19-23(21-9-12-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-10-11-24(37-3)26(18-22)38-4/h9-12,17-18,23,28-29H,5-8,13-16,19-20H2,1-4H3,(H,33,34)/t23-,28-,29+/m1/s1
  • InChiKey: UBMFQXBBGUCRBP-ZPJFYFFZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]-3-pyrrolidinecarboxylic acid
  • (2R,3R,4S)-1-[2-[amylsulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-(pentylsulfonyl-propylamino)ethyl]pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-(pentylsulfonyl-propyl-amino)ethyl]pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-(pentylsulfonyl-propylamino)ethyl]-3-pyrrolidinecarboxylic acid
  • (2R,3R,4S)-1-[2-(amylsulfonyl-propyl-amino)ethyl]-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Endothelin receptor ET-A Starlite/ChEMBL References
Sus scrofa Endothelin receptor ET-B 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 multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Onchocerca volvulus Endothelin receptor ET-B   443 aa 371 aa 20.5 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
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
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0127 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0127 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0127 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0127 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0127 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0127 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0127 0 0.5
Leishmania major hypothetical protein, conserved 0.0127 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0127 1 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0127 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0127 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0127 0 0.5
Toxoplasma gondii hypothetical protein 0.0127 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0127 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0127 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0127 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0127 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0127 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0127 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0127 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0127 1 1
Onchocerca volvulus 0.0127 0 0.5
Toxoplasma gondii hypothetical protein 0.0127 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0127 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 1 1
Leishmania major hypothetical protein, unknown function 0.0127 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0127 1 1
Schistosoma mansoni transient receptor potential channel 0.0127 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.3 nM Ability to displace endothelin ([125I]-ET-1) from endothelin A receptor derived from MMQ cells of rodent. ChEMBL. 9379441
IC50 (binding) = 2.3 nM Ability to displace endothelin ([125I]-ET-1) from endothelin A receptor derived from MMQ cells of rodent. ChEMBL. 9379441
IC50 (binding) = 73 nM Ability to displace endothelin ([125I]-ET-3) from endothelin B receptor derived from cerebellar tissue of porcine. ChEMBL. 9379441
IC50 (binding) = 73 nM Ability to displace endothelin ([125I]-ET-3) from endothelin B receptor derived from cerebellar tissue of porcine. ChEMBL. 9379441
Ratio (binding) = 32 Ratio of endothelin A receptor and endothelin B receptor. ChEMBL. 9379441
Ratio (binding) = 32 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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