Detailed information for compound 333854

Basic information

Technical information
  • TDR Targets ID: 333854
  • Name: 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid
  • MW: 394.099 | Formula: C14H18Br2O3
  • H donors: 1 H acceptors: 2 LogP: 5.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCOc1c(Br)cc(cc1Br)CC(=O)O
  • InChi: 1S/C14H18Br2O3/c1-2-3-4-5-6-19-14-11(15)7-10(8-12(14)16)9-13(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
  • InChiKey: VJKVJESSSPWLJY-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3,5-dibromo-4-hexoxy-phenyl)acetic acid
  • 2-(3,5-dibromo-4-hexoxy-phenyl)ethanoic acid

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
Schistosoma mansoni hypothetical protein 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 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
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
Schistosoma japonicum expressed protein 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 ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative 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
Brugia malayi Nuclear hormone receptor-like 1 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
Loa Loa (eye worm) hypothetical protein 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, beta 461 aa 414 aa 24.6 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, alpha 451 aa 372 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0378 0.4539 1
Onchocerca volvulus 0.0378 0.4539 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0107 0.0237
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.0107 0.0237
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.1708 0.1708
Trypanosoma cruzi aldo-keto reductase 0.0378 0.4539 1
Plasmodium vivax aldehyde reductase, putative 0.0109 0.1174 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0378 0.4539 1
Schistosoma mansoni aldo-keto reductase 0.0378 0.4539 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0378 0.4539 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0378 0.4539 1
Trypanosoma brucei aldo-keto reductase, putative 0.0378 0.4539 1
Loa Loa (eye worm) hypothetical protein 0.0378 0.4539 1
Schistosoma mansoni retinoic acid receptor RXR 0.0024 0.0107 0.0237
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0107 0.0237
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0237
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.0107 0.0237
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0378 0.4539 1
Plasmodium falciparum aldehyde reductase, putative 0.0109 0.1174 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0109 0.1174 0.2586
Echinococcus granulosus aldo keto reductase 0.0378 0.4539 1
Toxoplasma gondii aldose reductase, putative 0.0378 0.4539 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0107 0.0237
Echinococcus multilocularis aldo keto reductase 0.0378 0.4539 0.4539
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.0107 0.0237
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.0107 0.0237
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.0107 0.0237
Schistosoma mansoni hypothetical protein 0.0152 0.1708 0.3763
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.0107 0.0237
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.0107 0.0237
Brugia malayi NADH-dependent xylose reductase 0.0109 0.1174 0.2586
Schistosoma mansoni nuclear hormone receptor 0.0024 0.0107 0.0237
Echinococcus granulosus hypothetical protein 0.0378 0.4539 1
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.0107 0.0237
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0109 0.1174 0.2586
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0378 0.4539 1
Plasmodium falciparum aldo-keto reductase, putative 0.0109 0.1174 1
Loa Loa (eye worm) oxidoreductase 0.0378 0.4539 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.3574 0.7875
Onchocerca volvulus 0.0378 0.4539 1
Echinococcus granulosus FTZ F1 alpha 0.0024 0.0107 0.0237
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0301 0.3574 0.7875
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0237
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Loa Loa (eye worm) oxidoreductase 0.0378 0.4539 1
Echinococcus multilocularis aldehyde reductase 0.0268 0.3167 0.3167
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0378 0.4539 1
Schistosoma mansoni pol-related 0.0378 0.4539 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0109 0.1174 0.2586
Onchocerca volvulus 0.0378 0.4539 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.0107 0.0237
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.0107 0.0237
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.0107 0.0237
Mycobacterium ulcerans oxidoreductase 0.0378 0.4539 1
Trypanosoma brucei aldo/keto reductase, putative 0.0109 0.1174 0.2586
Echinococcus multilocularis muscleblind protein 1 0.015 0.168 0.168
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.1708 0.3763
Toxoplasma gondii aldo-keto reductase 0.0109 0.1174 0.2586
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.0107 0.0237
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.0107 0.0237
Loa Loa (eye worm) oxidoreductase 0.0378 0.4539 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 0.0107 0.0237
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.3574 0.7875
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0107 0.0237
Trypanosoma brucei prostaglandin f synthase 0.0378 0.4539 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0378 0.4539 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0176 0.2014 0.2014
Echinococcus granulosus voltage gated potassium channel subunit 0.0109 0.1174 0.2586
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 0.0107 0.0237
Echinococcus multilocularis muscleblind protein 0.015 0.168 0.168
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.0107 0.0237
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0109 0.1174 0.2586
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.0107 0.0107
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0107 0.0237
Loa Loa (eye worm) oxidoreductase 0.0378 0.4539 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0237
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Brugia malayi ecdysteroid receptor 0.0024 0.0107 0.0237
Entamoeba histolytica aldose reductase, putative 0.0378 0.4539 1
Giardia lamblia Aldose reductase 0.0378 0.4539 0.5
Schistosoma mansoni aldo-keto reductase 0.0378 0.4539 1
Schistosoma mansoni potassium channel beta 0.0109 0.1174 0.2586
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0378 0.4539 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.0107 0.0237
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.0107 0.0237
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Onchocerca volvulus 0.0378 0.4539 1
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.0107 0.0237
Loa Loa (eye worm) hypothetical protein 0.015 0.168 0.3701
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 0.0107 0.0237
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.0107 0.0237
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.0107 0.0237
Onchocerca volvulus 0.0378 0.4539 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0378 0.4539 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0378 0.4539 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.0107 0.0237
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0237
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0237
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0378 0.4539 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0378 0.4539 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.0107 0.0237
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.0107 0.0237
Trichomonas vaginalis aldo/keto reductase, putative 0.0378 0.4539 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0378 0.4539 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0107 0.0237
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Brugia malayi nuclear receptor NHR-88 0.0024 0.0107 0.0237
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0109 0.1174 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0378 0.4539 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0107 0.0107
Loa Loa (eye worm) oxidoreductase 0.0378 0.4539 1
Echinococcus granulosus aldehyde reductase 0.0268 0.3167 0.6977
Giardia lamblia Aldose reductase 0.0378 0.4539 0.5
Onchocerca volvulus 0.0109 0.1174 0.2406
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.0107 0.0107
Echinococcus multilocularis aldo keto reductase 0.0378 0.4539 0.4539
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.0107 0.0237
Leishmania major prostaglandin f synthase, putative 0.0378 0.4539 1
Brugia malayi steroid hormone receptor 0.0024 0.0107 0.0237
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0378 0.4539 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0378 0.4539 1
Brugia malayi Nuclear hormone receptor-like 1 0.0312 0.3719 0.8193
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 0.0107 0.0107
Echinococcus granulosus aldo keto reductase 0.0378 0.4539 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.0107 0.0237
Loa Loa (eye worm) hypothetical protein 0.015 0.168 0.3701
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0378 0.4539 1
Echinococcus granulosus muscleblind protein 0.015 0.168 0.3701
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0107 0.0237
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0107 0.0107
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0109 0.1174 0.2586
Schistosoma mansoni thyroid hormone receptor 0.0176 0.2014 0.4437
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.0107 0.0107
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0109 0.1174 0.2586
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0378 0.4539 1
Schistosoma mansoni thyroid hormone receptor 0.0176 0.2014 0.4437
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.0107 0.0237
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0237
Trypanosoma cruzi aldo/keto reductase, putative 0.0109 0.1174 0.2586
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0378 0.4539 1
Echinococcus multilocularis FTZ F1 alpha 0.0024 0.0107 0.0107
Trichomonas vaginalis aldo/keto reductase, putative 0.0378 0.4539 1
Schistosoma mansoni coup transcription factor 0.0024 0.0107 0.0237
Loa Loa (eye worm) hypothetical protein 0.0299 0.3557 0.7837
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Mycobacterium leprae Conserved hypothetical protein 0.0268 0.3167 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0378 0.4539 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.0107 0.0107
Trichomonas vaginalis aldo-keto reductase, putative 0.0378 0.4539 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0237
Echinococcus multilocularis aldo keto reductase 0.0378 0.4539 0.4539
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.0107 0.0237
Entamoeba histolytica aldose reductase, putative 0.0378 0.4539 1
Leishmania major aldo-keto reductase-like protein 0.0378 0.4539 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0109 0.1174 0.1174
Entamoeba histolytica aldose reductase, putative 0.0378 0.4539 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.0107 0.0237
Echinococcus multilocularis aldo keto reductase 0.0378 0.4539 0.4539
Brugia malayi nuclear hormone receptor 0.0024 0.0107 0.0237
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0237
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0378 0.4539 0.4539
Brugia malayi Muscleblind-like protein 0.015 0.168 0.3701
Onchocerca volvulus 0.0378 0.4539 1
Mycobacterium tuberculosis Conserved protein 0.0109 0.1174 0.2586
Echinococcus granulosus aldo keto reductase 0.0378 0.4539 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0378 0.4539 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.0107 0.0237
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0107 0.0237

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.28 Inhibition of thyroid hormone receptor alpha (unknown origin) ChEMBL. 17467994
IC50 (binding) = 5.82 Inhibition of human thyroid hormone receptor beta 1 ChEMBL. 17524652
IC50 (binding) = 5.82 Inhibition of thyroid hormone receptor beta (unknown origin) ChEMBL. 17467994
IC50 (binding) = 0.7 uM Inhibitory activity of the compound against human TRAFalpha ChEMBL. 15857115
IC50 (binding) = 0.7 uM Inhibitory activity of the compound against human TRAFalpha ChEMBL. 15857115
IC50 (binding) = 0.8 uM Inhibitory activity of the compound against human TRAFbeta ChEMBL. 15857115
IC50 (binding) = 0.8 uM Inhibitory activity of the compound against human TRAFbeta ChEMBL. 15857115
IC50 (binding) = 1.5 uM Inhibitory activity against human Thyroid hormone receptor beta ChEMBL. 15857115
IC50 (binding) = 1.5 uM Inhibitory activity against human Thyroid hormone receptor beta ChEMBL. 15857115
IC50 (binding) = 5.2 uM Inhibitory activity against human Thyroid hormone receptor alpha ChEMBL. 15857115
IC50 (binding) = 5.2 uM Inhibitory activity against human Thyroid hormone receptor alpha ChEMBL. 15857115
Log IC50 (binding) = 5.28 Inhibition of thyroid hormone receptor alpha (unknown origin) ChEMBL. 17467994
Log IC50 (binding) = 5.82 Inhibition of human thyroid hormone receptor beta 1 ChEMBL. 17524652
Log IC50 (binding) = 5.82 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

3 literature references were collected for this gene.

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