Detailed information for compound 457523

Basic information

Technical information
  • TDR Targets ID: 457523
  • Name: 4,6-dibromo-5-[3-[(4-fluorophenyl)-hydroxymet hyl]-4-hydroxyphenoxy]-1-benzofuran-2-carboxy lic acid
  • MW: 552.141 | Formula: C22H13Br2FO6
  • H donors: 3 H acceptors: 4 LogP: 6.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)C(c1cc(ccc1O)Oc1c(Br)cc2c(c1Br)cc(o2)C(=O)O)O
  • InChi: 1S/C22H13Br2FO6/c23-15-9-17-14(8-18(31-17)22(28)29)19(24)21(15)30-12-5-6-16(26)13(7-12)20(27)10-1-3-11(25)4-2-10/h1-9,20,26-27H,(H,28,29)
  • InChiKey: PTLUYEZLNAZYDO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,6-dibromo-5-[3-[(4-fluorophenyl)-hydroxy-methyl]-4-hydroxy-phenoxy]benzofuran-2-carboxylic acid
  • 4,6-dibromo-5-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2-benzofurancarboxylic acid
  • 4,6-dibromo-5-[3-[(4-fluorophenyl)-hydroxy-methyl]-4-hydroxy-phenoxy]-1-benzofuran-2-carboxylic acid
  • 4,6-dibromo-5-[3-[(4-fluorophenyl)-hydroxy-methyl]-4-hydroxy-phenoxy]coumarilic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 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 hypothetical protein 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 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
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 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
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 Alpha-L-fucosidase family protein 0.0509 0.4586 0.4586
Trypanosoma cruzi C-14 sterol reductase, putative 0.009 0.0551 0.042
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0271 0.2295 0.2188
Trypanosoma cruzi Emopamil binding protein, putative 0.0271 0.2295 0.2188
Echinococcus multilocularis lamin b receptor 0.009 0.0551 0.0707
Schistosoma mansoni amine GPCR 0.0354 0.3093 0.4999
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0271 0.2295 0.2188
Schistosoma mansoni thyroid hormone receptor 0.0164 0.127 0.2052
Loa Loa (eye worm) hypothetical protein 0.015 0.1131 0.1131
Leishmania major hypothetical protein, conserved 0.0271 0.2295 0.2188
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0319 0.276 0.276
Loa Loa (eye worm) hypothetical protein 0.0047 0.0137 0.0137
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1071 1 1
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0842 0.7788 1
Echinococcus multilocularis microtubule associated protein 2 0.0675 0.6188 0.7945
Schistosoma mansoni sodium/chloride dependent transporter 0.015 0.1131 0.1828
Loa Loa (eye worm) hypothetical protein 0.0548 0.4959 0.4959
Trypanosoma cruzi Emopamil binding protein, putative 0.0271 0.2295 0.2188
Schistosoma mansoni thyroid hormone receptor 0.0164 0.127 0.2052
Loa Loa (eye worm) hypothetical protein 0.0434 0.3864 0.3864
Loa Loa (eye worm) hypothetical protein 0.0319 0.276 0.276
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.1152 0.148
Loa Loa (eye worm) norepinephrine transporter 0.015 0.1131 0.1131
Loa Loa (eye worm) hypothetical protein 0.0434 0.3864 0.3864
Loa Loa (eye worm) hypothetical protein 0.1071 1 1
Schistosoma mansoni alpha-l-fucosidase 0.0509 0.4586 0.7412
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.127 0.163
Echinococcus granulosus serotonin transporter 0.015 0.1131 0.1453
Echinococcus multilocularis serotonin transporter 0.015 0.1131 0.1453
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.012 0.0154
Leishmania major C-8 sterol isomerase-like protein 0.1071 1 1
Trypanosoma brucei Emopamil binding protein, putative 0.0271 0.2295 0.1846
Loa Loa (eye worm) alpha-L-fucosidase 0.0509 0.4586 0.4586
Onchocerca volvulus 0.015 0.1131 0.4929
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.1152 0.148
Trypanosoma brucei C-8 sterol isomerase, putative 0.1071 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0675 0.6188 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.012 0.0154
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.012 0.0154
Loa Loa (eye worm) serotonin transporter b 0.015 0.1131 0.1131
Loa Loa (eye worm) hypothetical protein 0.015 0.1131 0.1131
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.015 0.1131 0.1828
Echinococcus granulosus lamin b receptor 0.009 0.0551 0.0707
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0223 0.1838 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.012 0.012
Echinococcus granulosus microtubule associated protein 2 0.0675 0.6188 0.7945
Leishmania major C-14 sterol reductase, putative 0.009 0.0551 0.042
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.012 0.0194
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0223 0.1838 0.5
Schistosoma mansoni Lamin B receptor (ERG24) 0.009 0.0551 0.089
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0319 0.276 0.446
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.012 0.0154
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.012 0.0194
Onchocerca volvulus 0.0271 0.2295 1
Trypanosoma cruzi C-14 sterol reductase, putative 0.009 0.0551 0.042
Treponema pallidum sodium- and chloride- dependent transporter 0.015 0.1131 0.5
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0271 0.2295 0.2188
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0842 0.7788 1
Loa Loa (eye worm) hypothetical protein 0.0319 0.276 0.276
Brugia malayi Sodium:neurotransmitter symporter family protein 0.015 0.1131 0.1131
Loa Loa (eye worm) hypothetical protein 0.015 0.1131 0.1131
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.012 0.012
Schistosoma mansoni hypothetical protein 0.0152 0.1152 0.1862
Loa Loa (eye worm) solute carrier family 6 member 4 0.015 0.1131 0.1131
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.012 0.0194
Mycobacterium ulcerans alpha-L-fucosidase 0.0842 0.7788 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 22 nM Agonist activity at THR in HepG2 cells by whole cell assay ChEMBL. 17499989
EC50 (functional) = 22 nM Agonist activity at THR in HepG2 cells by whole cell assay ChEMBL. 17499989

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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