Detailed information for compound 271357

Basic information

Technical information
  • TDR Targets ID: 271357
  • Name: 7-[ethyl(methylsulfonyl)amino]-4-(4-methoxyph enyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]be nzofuro[3,2-b]pyridine-3-carboxylic acid
  • MW: 576.617 | Formula: C30H28N2O8S
  • H donors: 1 H acceptors: 5 LogP: 4.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)c1c(C(=O)O)c(=O)n(c2c1oc1c2ccc(c1)N(S(=O)(=O)C)CC)Cc1ccccc1OC
  • InChi: 1S/C30H28N2O8S/c1-5-32(41(4,36)37)20-12-15-22-24(16-20)40-28-25(18-10-13-21(38-2)14-11-18)26(30(34)35)29(33)31(27(22)28)17-19-8-6-7-9-23(19)39-3/h6-16H,5,17H2,1-4H3,(H,34,35)
  • InChiKey: XERXKSBDJRNRHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[ethyl(methylsulfonyl)amino]-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-benzofuro[3,2-b]pyridine-3-carboxylic acid
  • 7-[ethyl(methylsulfonyl)amino]-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-3-benzofuro[3,2-b]pyridinecarboxylic acid
  • 7-[ethyl(mesyl)amino]-2-keto-4-(4-methoxyphenyl)-1-o-anisyl-benzofuro[3,2-b]pyridine-3-carboxylic acid
  • 7-(ethyl-methylsulfonylamino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzoxolo[2,3-e]pyridine-3-carboxylic acid
  • 7-(ethyl-methylsulfonyl-amino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-benzofurano[2,3-e]pyridine-3-carboxylic acid
  • 7-(ethyl-methylsulfonylamino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-3-benzofurano[2,3-e]pyridinecarboxylic acid
  • 7-(ethyl-mesyl-amino)-2-keto-1-(2-methoxybenzyl)-4-(4-methoxyphenyl)benzofurano[2,3-e]pyridine-3-carboxylic acid
  • 7-(ethyl-methylsulfonyl-amino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-oxo-[1]benzoxolo[2,3-e]pyridine-3-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Endothelin receptor ET-A Starlite/ChEMBL References
Homo sapiens endothelin receptor type 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 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0096 0.5 0.5
Brugia malayi Kringle domain containing protein 0.0096 0.5 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0096 0.5 0.5
Toxoplasma gondii kringle domain-containing protein 0.0096 0.5 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0096 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0096 0.5 0.5
Leishmania major hypothetical protein, conserved 0.0096 0.5 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0096 0.5 0.5
Onchocerca volvulus 0.0096 0.5 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0096 0.5 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0096 0.5 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0096 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0036 uM Ability to displace [125I]-Endothelin-1 from endothelin B receptor in porcine kidney membranes ChEMBL. 10098676
IC50 (binding) = 0.0036 uM Ability to displace [125I]-Endothelin-1 from endothelin B receptor in porcine kidney membranes ChEMBL. 10098676
IC50 (binding) > 10 uM Ability to displace [125I]-Endothelin-1 from endothelin A receptor in rat aorta membranes ChEMBL. 10098676
IC50 (binding) > 10 uM Ability to displace [125I]-Endothelin-1 from endothelin A receptor in rat aorta membranes ChEMBL. 10098676
Kd (functional) = 6.9 In vitro antagonistic activity against endothelin B receptor in isolated rabbit jugularis vein ChEMBL. 10098676
pA2 (functional) = 6.9 In vitro antagonistic activity against endothelin B receptor in isolated rabbit jugularis vein ChEMBL. 10098676

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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