Detailed information for compound 504032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.11 | Formula: C15H18Br2O3
  • H donors: 1 H acceptors: 2 LogP: 4.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1cc(Br)c(c(c1)Br)OC1CCCCC1
  • InChi: 1S/C15H18Br2O3/c16-12-8-10(6-7-14(18)19)9-13(17)15(12)20-11-4-2-1-3-5-11/h8-9,11H,1-7H2,(H,18,19)
  • InChiKey: UUPVEFMYALNSEQ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
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
Schistosoma mansoni thyroid hormone receptor 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
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
Loa Loa (eye worm) nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Brugia malayi Nuclear hormone receptor-like 1 Get druggable targets OG5_156853 All targets in OG5_156853
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 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 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
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 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, 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
Trypanosoma brucei glucosidase, putative 0.0037 0.0156 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0156 0.0443
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0156 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0156 0.5
Echinococcus multilocularis geminin 0.0175 0.185 0.1721
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.1767 0.5213
Schistosoma mansoni hypothetical protein 0.0175 0.185 0.9925
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0156 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0156 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.1767 0.5004
Loa Loa (eye worm) hypothetical protein 0.0155 0.1595 0.4705
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0156 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0156 0.5
Schistosoma mansoni hypothetical protein 0.0175 0.185 0.9925
Brugia malayi Nuclear hormone receptor-like 1 0.0312 0.3531 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0176 0.1863 0.1734
Schistosoma mansoni thyroid hormone receptor 0.0176 0.1863 1
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.339 0.96
Loa Loa (eye worm) hypothetical protein 0.0155 0.1595 0.4705
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0301 0.339 1
Echinococcus multilocularis muscleblind protein 1 0.0155 0.1595 0.1461
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0156 0.0461
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0156 1
Brugia malayi Muscleblind-like protein 0.0155 0.1595 0.4517
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0156 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0156 0.5
Schistosoma mansoni thyroid hormone receptor 0.0176 0.1863 1
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.339 0.96
Schistosoma mansoni alpha-glucosidase 0.0145 0.1479 0.775
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0156 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Echinococcus multilocularis muscleblind protein 0.0155 0.1595 0.1461
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0156 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.1563 0.1429
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.1767 0.1636
Schistosoma mansoni alpha-glucosidase 0.0145 0.1479 0.775
Loa Loa (eye worm) hypothetical protein 0.0299 0.3373 0.995
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0156 0.5
Echinococcus granulosus muscleblind protein 0.0155 0.1595 0.8494
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0156 0.5
Onchocerca volvulus 0.0098 0.0894 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.1563 0.8306
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0156 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.1767 0.1636
Schistosoma mansoni hypothetical protein 0.0152 0.1563 0.8244
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.1767 0.951
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0156 0.5
Echinococcus granulosus geminin 0.0175 0.185 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.34 Inhibition of thyroid hormone receptor alpha (unknown origin) ChEMBL. 17467994
IC50 (binding) = 6.72 Inhibition of thyroid hormone receptor beta (unknown origin) ChEMBL. 17467994
Log IC50 (binding) = 6.34 Inhibition of thyroid hormone receptor alpha (unknown origin) ChEMBL. 17467994
Log IC50 (binding) = 6.72 Inhibition of thyroid hormone receptor beta (unknown origin) ChEMBL. 17467994

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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