Detailed information for compound 275539

Basic information

Technical information
  • TDR Targets ID: 275539
  • Name: 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphen oxy)phenyl]sulfanylacetic acid
  • MW: 476.18 | Formula: C17H16Br2O4S
  • H donors: 2 H acceptors: 3 LogP: 5.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CSc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(C)C)O
  • InChi: 1S/C17H16Br2O4S/c1-9(2)12-5-10(3-4-15(12)20)23-17-13(18)6-11(7-14(17)19)24-8-16(21)22/h3-7,9,20H,8H2,1-2H3,(H,21,22)
  • InChiKey: RUHGTYKCAYZMLS-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]sulfanylacetic acid
  • 2-[[3,5-dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl]thio]acetic acid
  • 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-yl-phenoxy)phenyl]sulfanylethanoic acid
  • 2-[[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]thio]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thyroid hormone receptor beta-1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis ecdysone induced protein 78C Thyroid hormone receptor beta-1   461 aa 372 aa 29.3 %
Brugia malayi photoreceptor-specific nuclear receptor Thyroid hormone receptor beta-1   461 aa 409 aa 24.7 %
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 Thyroid hormone receptor beta-1   461 aa 377 aa 24.1 %
Brugia malayi nuclear hormone receptor Thyroid hormone receptor beta-1   461 aa 405 aa 26.7 %
Loa Loa (eye worm) hypothetical protein Thyroid hormone receptor beta-1   461 aa 397 aa 25.4 %
Onchocerca volvulus Thyroid hormone receptor beta-1   461 aa 383 aa 25.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis integrin alpha 3 0.0602 0.4184 1
Echinococcus multilocularis integrin beta 2 0.0251 0.0829 0.1982
Loa Loa (eye worm) hypothetical protein 0.0433 0.2571 0.2539
Loa Loa (eye worm) hypothetical protein 0.0594 0.4107 0.4082
Schistosoma mansoni hypothetical protein 0.0169 0.0043 0.0072
Loa Loa (eye worm) integrin beta-2 0.0339 0.1669 0.1633
Loa Loa (eye worm) hypothetical protein 0.0183 0.0182 0.014
Echinococcus multilocularis integrin alpha ps 0.0352 0.1795 0.429
Echinococcus granulosus integrin beta 2 0.0251 0.0829 0.1899
Schistosoma mansoni integrin alpha-ps 0.0183 0.0182 0.0307
Echinococcus granulosus integrin alpha ps 0.0352 0.1795 0.4231
Schistosoma mansoni integrin beta subunit 0.0199 0.0337 0.0568
Echinococcus granulosus integrin alpha 3 0.0602 0.4184 1
Schistosoma mansoni integrin alpha 0.0785 0.5936 1
Echinococcus multilocularis integrin alpha ps 0.0352 0.1795 0.429
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0594 0.4107 0.5715
Schistosoma mansoni integrin alpha-ps 0.0352 0.1795 0.3024
Echinococcus multilocularis integrin alpha ps 0.0169 0.0043 0.0103
Brugia malayi Integrin alpha pat-2 precursor 0.0785 0.5936 1
Loa Loa (eye worm) hypothetical protein 0.0616 0.4323 0.4298

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 nM Ability to inhibit the bound [125I]-L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro. ChEMBL. 7861417
IC50 (binding) = 1.5 nM Ability to inhibit the bound [125I]-L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro. ChEMBL. 7861417
IC50 (binding) > 5 uM In vitro inhibition of bound [125I]-L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor ChEMBL. 7861417
IC50 (binding) > 5 uM In vitro inhibition of bound [125I]-L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor ChEMBL. 7861417

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.