Detailed information for compound 948976

Basic information

Technical information
  • TDR Targets ID: 948976
  • Name: [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5 -dimethylphenoxy]methylphosphonic acid
  • MW: 378.399 | Formula: C20H27O5P
  • H donors: 3 H acceptors: 4 LogP: 4.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1cc(ccc1O)Cc1c(C)cc(cc1C)OCP(=O)(O)O)C
  • InChi: 1S/C20H27O5P/c1-5-13(2)19-11-16(6-7-20(19)21)10-18-14(3)8-17(9-15(18)4)25-12-26(22,23)24/h6-9,11,13,21H,5,10,12H2,1-4H3,(H2,22,23,24)
  • InChiKey: ZCRZEYDIVWIVCV-UHFFFAOYSA-N  

Network

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Synonyms

  • [4-[(4-hydroxy-3-sec-butyl-phenyl)methyl]-3,5-dimethyl-phenoxy]methylphosphonic acid
  • [4-[(4-hydroxy-3-sec-butylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
  • [4-(4-hydroxy-3-sec-butyl-benzyl)-3,5-dimethyl-phenoxy]methylphosphonic acid
  • [4-[(3-butan-2-yl-4-hydroxy-phenyl)methyl]-3,5-dimethyl-phenoxy]methylphosphonic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, alpha Starlite/ChEMBL References
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_156853 All targets in OG5_156853
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
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
Schistosoma mansoni thyroid hormone receptor 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
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein 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
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, alpha 451 aa 372 aa 25.3 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor-like 1 0.0306 0.0813 0.9395
Brugia malayi Glycosyl hydrolases family 31 protein 0.0148 0.0298 0.3444
Brugia malayi Nuclear hormone receptor-like 1 0.0322 0.0866 1
Echinococcus multilocularis neuropeptide receptor A26 0.0443 0.1258 0.1258
Trichomonas vaginalis conserved hypothetical protein 0.3126 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3126 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3126 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0148 0.0298 0.3666
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.0236 0.2906
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3126 1 1
Echinococcus granulosus neuropeptide s receptor 0.0443 0.1258 0.1258
Echinococcus multilocularis thyroid hormone receptor alpha 0.0186 0.0423 0.0423
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3126 1 1
Schistosoma mansoni hypothetical protein 0.033 0.0893 0.0893
Schistosoma mansoni hypothetical protein 0.3126 1 1
Schistosoma mansoni alpha-glucosidase 0.0127 0.0231 0.0231
Echinococcus granulosus microtubule associated protein 2 0.1332 0.4154 0.4154
Brugia malayi Nuclear hormone receptor-like 1 0.0306 0.0813 0.9395
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3126 1 1
Brugia malayi MH2 domain containing protein 0.0129 0.0236 0.273
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.0236 0.2906
Entamoeba histolytica DNA repair and recombination protein, putative 0.3126 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0056 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.0312 0.0312
Echinococcus multilocularis microtubule associated protein 2 0.1332 0.4154 0.4154
Echinococcus multilocularis lysosomal alpha glucosidase 0.0148 0.0298 0.0298
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.0312 0.0312
Echinococcus granulosus lysosomal alpha glucosidase 0.0148 0.0298 0.0298
Schistosoma mansoni hypothetical protein 0.033 0.0893 0.0893
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3126 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0148 0.0298 0.0298
Schistosoma mansoni hypothetical protein 0.0152 0.0312 0.0312
Echinococcus granulosus neuropeptide receptor A26 0.0443 0.1258 0.1258
Onchocerca volvulus 0.0085 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0304 0.0807 0.9923
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3126 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0306 0.0813 1
Echinococcus multilocularis geminin 0.033 0.0893 0.0893
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3126 1 1
Schistosoma mansoni thyroid hormone receptor 0.0186 0.0423 0.0423
Echinococcus granulosus geminin 0.033 0.0893 0.0893
Giardia lamblia Rrm3p helicase 0.3126 1 1
Schistosoma mansoni alpha-glucosidase 0.0127 0.0231 0.0231
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0268 0.0688 0.5
Entamoeba histolytica hypothetical protein, conserved 0.3126 1 0.5
Schistosoma mansoni microtubule-associated protein tau 0.1332 0.4154 0.4154
Echinococcus multilocularis neuropeptide s receptor 0.0443 0.1258 0.1258
Schistosoma mansoni thyroid hormone receptor 0.0186 0.0423 0.0423

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.64 nM Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay ChEMBL. 18975928
Ki (binding) = 30.5 nM Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay ChEMBL. 18975928

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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