Detailed information for compound 182473

Basic information

Technical information
  • TDR Targets ID: 182473
  • Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-di fluorophenyl)-1-[2-[pentylsulfonyl(propyl)ami no]ethyl]pyrrolidine-3-carboxylic acid
  • MW: 566.657 | Formula: C28H36F2N2O6S
  • H donors: 1 H acceptors: 4 LogP: 2.55 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCN(S(=O)(=O)CCCCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)F)C(=O)O)c1ccc2c(c1)OCO2
  • InChi: 1S/C28H36F2N2O6S/c1-3-5-6-14-39(35,36)32(11-4-2)13-12-31-17-21(19-8-10-24-25(16-19)38-18-37-24)26(28(33)34)27(31)20-7-9-22(29)23(30)15-20/h7-10,15-16,21,26-27H,3-6,11-14,17-18H2,1-2H3,(H,33,34)/t21-,26-,27+/m1/s1
  • InChiKey: ZTLLQALGTKLDDK-ZFWHIUCFSA-N  

Network

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Synonyms

  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-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-difluorophenyl)pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-(pentylsulfonyl-propylamino)ethyl]pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-(pentylsulfonyl-propyl-amino)ethyl]pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-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-difluorophenyl)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
Loa Loa (eye worm) hypothetical protein 0.1204 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0491 0.3709 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.045 0.3344 0.3236
Toxoplasma gondii hypothetical protein 0.1204 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.013 0.0524 0.1414
Loa Loa (eye worm) hypothetical protein 0.039 0.282 0.2704
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.045 0.3344 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.045 0.3344 1
Echinococcus multilocularis voltage gated potassium channel 0.013 0.0524 0.1145
Loa Loa (eye worm) hypothetical protein 0.013 0.0524 0.0371
Schistosoma mansoni voltage-gated potassium channel 0.013 0.0524 0.1414
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0089 0.016 0.043
Echinococcus granulosus potassium voltage gated channel subfamily H 0.045 0.3344 1
Echinococcus granulosus voltage gated potassium channel 0.013 0.0524 0.1145
Schistosoma mansoni voltage-gated potassium channel 0.0491 0.3709 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.013 0.0524 0.1145
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.013 0.0524 0.1145
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.042 0.3083 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0089 0.016 0.043
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0089 0.016 0.043
Loa Loa (eye worm) hypothetical protein 0.1204 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.042 0.3083 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0089 0.016 0.043
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0089 0.016 0.043
Echinococcus granulosus potassium voltage gated channel subfamily H 0.013 0.0524 0.1145
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1204 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0089 0.016 0.043

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18 nM Ability to displace endothelin ([125I]-ET-1) from endothelin A receptor derived from MMQ cells of rodent. ChEMBL. 9379441
IC50 (binding) = 18 nM Ability to displace endothelin ([125I]-ET-1) from endothelin A receptor derived from MMQ cells of rodent. ChEMBL. 9379441
IC50 (binding) = 68 nM Ability to displace endothelin ([125I]-ET-3) from endothelin B receptor derived from cerebellar tissue of porcine. ChEMBL. 9379441
IC50 (binding) = 68 nM Ability to displace endothelin ([125I]-ET-3) from endothelin B receptor derived from cerebellar tissue of porcine. ChEMBL. 9379441
Ratio (binding) = 3.8 Ratio of endothelin A receptor and endothelin B receptor. ChEMBL. 9379441
Ratio (binding) = 3.8 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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