Detailed information for compound 31757

Basic information

Technical information
  • TDR Targets ID: 31757
  • Name: 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl ]-2-bromo-6-(2,4-dimethoxyphenyl)phenoxy]acet ic acid
  • MW: 665.592 | Formula: C37H29BrO5S
  • H donors: 1 H acceptors: 2 LogP: 9.98 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1)OC)c1cc(cc(c1OCC(=O)O)Br)c1ccc(cc1)c1c(Cc2ccccc2)sc2c1cccc2
  • InChi: 1S/C37H29BrO5S/c1-41-27-16-17-28(32(21-27)42-2)30-19-26(20-31(38)37(30)43-22-35(39)40)24-12-14-25(15-13-24)36-29-10-6-7-11-33(29)44-34(36)18-23-8-4-3-5-9-23/h3-17,19-21H,18,22H2,1-2H3,(H,39,40)
  • InChiKey: KJYMPAGIGIWZEW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[4-(2-benzylbenzothiophen-3-yl)phenyl]-2-bromo-6-(2,4-dimethoxyphenyl)phenoxy]acetic acid
  • 2-[4-[4-(2-benzyl-3-benzothiophenyl)phenyl]-2-bromo-6-(2,4-dimethoxyphenyl)phenoxy]acetic acid
  • 2-[2-bromo-6-(2,4-dimethoxyphenyl)-4-[4-[2-(phenylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]ethanoic acid
  • 2-[2-bromo-6-(2,4-dimethoxyphenyl)-4-[4-[2-(phenylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]acetic acid
  • 2-[2-bromo-6-(2,4-dimethoxyphenyl)-4-[4-[2-(phenylmethyl)benzothiophen-3-yl]phenyl]phenoxy]acetic acid
  • 2-[2-bromo-6-(2,4-dimethoxyphenyl)-4-[4-[2-(phenylmethyl)-3-benzothiophenyl]phenyl]phenoxy]acetic acid
  • 2-[4-[4-[2-(benzyl)benzothiophen-3-yl]phenyl]-2-bromo-6-(2,4-dimethoxyphenyl)phenoxy]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis synaptic glycoprotein sc2 0.1654 0.4908 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2931 1 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1654 0.4908 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1654 0.4908 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2931 1 1
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.1654 0.4908 1
Echinococcus granulosus synaptic glycoprotein sc2 0.1654 0.4908 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.2931 1 1
Giardia lamblia Synaptic glycoprotein SC2 0.1654 0.4908 0.5
Loa Loa (eye worm) hypothetical protein 0.2931 1 1
Brugia malayi Synaptic glycoprotein SC2 0.1654 0.4908 0.4908
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1654 0.4908 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.2931 1 1
Loa Loa (eye worm) hypothetical protein 0.1654 0.4908 0.4908
Onchocerca volvulus 0.1654 0.4908 0.5
Loa Loa (eye worm) hypothetical protein 0.1654 0.4908 0.4908
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.2931 1 0.5
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.1654 0.4908 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2931 1 1
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1654 0.4908 0.5
Plasmodium falciparum polyprenol reductase, putative 0.1654 0.4908 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2931 1 1
Mycobacterium ulcerans hypothetical protein 0.2931 1 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2931 1 1
Plasmodium vivax polyprenol reductase, putative 0.1654 0.4908 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.2931 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.33 Binding affinity to human recombinant PTP1B ChEMBL. 20452766
IC50 (binding) = 0.047 uM In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B) ChEMBL. 10753467
IC50 (binding) = 0.047 uM In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B) ChEMBL. 10753467

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

2 literature references were collected for this gene.

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