Detailed information for compound 31019

Basic information

Technical information
  • TDR Targets ID: 31019
  • Name: 4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2 ,6-dibromophenol
  • MW: 550.304 | Formula: C27H18Br2OS
  • H donors: 1 H acceptors: 1 LogP: 9.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1c(Br)cc(cc1Br)c1ccc(cc1)c1c(Cc2ccccc2)sc2c1cccc2
  • InChi: 1S/C27H18Br2OS/c28-22-15-20(16-23(29)27(22)30)18-10-12-19(13-11-18)26-21-8-4-5-9-24(21)31-25(26)14-17-6-2-1-3-7-17/h1-13,15-16,30H,14H2
  • InChiKey: TYYJCWLAZFLTAQ-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[4-(2-benzylbenzothiophen-3-yl)phenyl]-2,6-dibromo-phenol
  • 4-[4-(2-benzyl-3-benzothiophenyl)phenyl]-2,6-dibromophenol
  • 2,6-dibromo-4-[4-[2-(phenylmethyl)-1-benzothiophen-3-yl]phenyl]phenol
  • 2,6-dibromo-4-[4-[2-(phenylmethyl)benzothiophen-3-yl]phenyl]phenol
  • 2,6-dibromo-4-[4-[2-(phenylmethyl)-3-benzothiophenyl]phenyl]phenol
  • 4-[4-[2-(benzyl)benzothiophen-3-yl]phenyl]-2,6-dibromo-phenol

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
Schistosoma japonicum expressed protein 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
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 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 mansoni protein tyrosine phosphatase non-receptor type nt1 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 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
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 0.4032 0.5
Trypanosoma brucei unspecified product 0.0218 0.0309 0.0309
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 0.4032 0.4032
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0423 0.4032 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0201 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 0.4032 1
Toxoplasma gondii PAN domain-containing protein 0.0644 0.8027 1
Trypanosoma cruzi ribonuclease H1, putative 0.0201 0 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0218 0.0309 0.0309
Trypanosoma cruzi ribonuclease H1, putative 0.0201 0 0.5
Onchocerca volvulus Ribonuclease H1 homolog 0.0201 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0218 0.0309 0.0309
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 0.4032 1
Treponema pallidum ribonuclease H (rnhA) 0.0201 0 0.5
Trypanosoma brucei RNA helicase, putative 0.0753 1 1
Toxoplasma gondii PAN domain-containing protein 0.0644 0.8027 1
Trypanosoma brucei ingi protein (ORF1) 0.0218 0.0309 0.0309
Leishmania major ribonuclease H1, putative 0.0201 0 0.5
Trichomonas vaginalis ribonuclease H1, putative 0.0201 0 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0218 0.0309 0.0309
Giardia lamblia Ribonuclease H 0.0201 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.35 Binding affinity to human recombinant PTP1B ChEMBL. 20452766
IC50 (binding) = 0.45 uM In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B) ChEMBL. 10753467
IC50 (binding) = 0.45 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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