Detailed information for compound 301108

Basic information

Technical information
  • TDR Targets ID: 301108
  • Name: 2-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-2 -(2-methoxyphenyl)acetic acid
  • MW: 395.428 | Formula: C21H17NO5S
  • H donors: 1 H acceptors: 3 LogP: 4.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1OC(c1ccccc1OC)C(=O)O)OCc1ccsc1
  • InChi: 1S/C21H17NO5S/c1-25-18-5-3-2-4-17(18)20(21(23)24)27-19-10-16(7-6-15(19)11-22)26-12-14-8-9-28-13-14/h2-10,13,20H,12H2,1H3,(H,23,24)
  • InChiKey: KLGOTHVVBCZAAC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-cyano-5-(3-thienylmethoxy)phenoxy]-2-(2-methoxyphenyl)acetic acid
  • 2-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-2-(2-methoxyphenyl)ethanoic acid
  • 2-[2-cyano-5-(3-thenyloxy)phenoxy]-2-(2-methoxyphenyl)acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0025 0.0913 0.0758
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0081 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0913 0.0758
Loa Loa (eye worm) hypothetical protein 0.0069 0.8099 0.8067
Loa Loa (eye worm) voltage-dependent calcium channel 0.0028 0.1463 0.1318
Echinococcus granulosus voltage dependent calcium channel 0.0081 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.259 0.259
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.259 0.259
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0081 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0028 0.1463 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0081 1 1
Schistosoma mansoni bromodomain containing protein 0.0062 0.6921 0.6921
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.6354 0.6354
Echinococcus granulosus voltage dependent calcium channel 0.0028 0.1463 0.1463
Schistosoma mansoni hypothetical protein 0.002 0.0167 0.0167
Echinococcus multilocularis voltage dependent calcium channel 0.0081 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1463 0.1318
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.0037 0.2976 0.2857
Loa Loa (eye worm) calcium channel 0.0081 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.3654 0.3546
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0028 0.1463 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.3351 0.3238
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0081 1 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.047 0.047
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0081 1 1
Brugia malayi Bromodomain containing protein 0.0037 0.2965 0.2316
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.047 0.047
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.6354 0.6354
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0081 1 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0081 1 1
Schistosoma mansoni voltage-gated cation channel 0.0081 1 1
Brugia malayi Bromodomain containing protein 0.0073 0.8777 0.8664
Toxoplasma gondii transporter, cation channel family protein 0.0028 0.1463 1
Loa Loa (eye worm) hypothetical protein 0.0081 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0081 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.0081 1 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0081 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 529 nM In vitro ability to antagonise the binding of [125I]-ET-1 to the rat aortic A10 cell membrane endothelin A receptor. ChEMBL. 10715156
IC50 (binding) = 529 nM In vitro ability to antagonise the binding of [125I]-ET-1 to the rat aortic A10 cell membrane endothelin A receptor. ChEMBL. 10715156

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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