Detailed information for compound 2108954

Basic information

Technical information
  • TDR Targets ID: 2108954
  • Name: 4-[3-(3-tert-butyl-4-diethylaminophenyl)-4-(2 ,3-dihydroxypropyl)phenyl]benzoic acid
  • MW: 475.272 | Formula: C30H37NO4
  • H donors: 3 H acceptors: 4 LogP: 6.19 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(Cc1ccc(cc1c1ccc(c(c1)C(C)(C)C)N(CC)CC)c1ccc(cc1)C(=O)O)O
  • InChi: InChI=1S/C30H37NO4/c1-6-31(7-2)28-15-14-24(18-27(28)30(3,4)5)26-17-22(12-13-23(26)16-25(33)19-32)20-8-10-21(11-9-20)29(34)35/h8-15,17-18,25,32-33H,6-7,16,19H2,1-5H3,(H,34,35)
  • InChiKey: JRPPASMXPSXRKV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[3-(3-tert-butyl-4-diethylamino-phenyl)-4-(2,3-dihydroxypropyl)phenyl]benzoic acid
  • 4-[3-(3-tert-butyl-4-diethylamino-phenyl)-4-glyceryl-phenyl]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoic acid receptor, beta No references
Homo sapiens retinoic acid receptor, gamma No references
Homo sapiens retinoic acid receptor, alpha No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131607 All targets in OG5_131607
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) nuclear receptor nhr-7B Get druggable targets OG5_131607 All targets in OG5_131607
Brugia malayi nuclear hormone receptor Get druggable targets OG5_131607 All targets in OG5_131607
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0037 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0037 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0037 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0037 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0037 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0037 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0037 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0037 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0037 0 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0787 0.9749 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0037 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0037 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0037 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0037 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0037 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0037 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0037 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0037 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0037 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0769 0.9524 0.977
Brugia malayi nuclear hormone receptor 0.0787 0.9749 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0037 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0037 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0037 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0037 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0037 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0037 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0037 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0037 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0037 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0037 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0037 0 0.5
Schistosoma mansoni coup transcription factor 0.0037 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 8 nM Activation of RARgamma (unknown origin) expressed in human HeLa cells co-expressing ERE-beta-Glob-Luc-SV-Neo incubated for 18 hrs by luciferase reporter gene assay PATENT. No reference
Kd (binding) = 500 nM Activation of RARbeta (unknown origin) expressed in human HeLa cells co-expressing ERE-beta-Glob-Luc-SV-Neo incubated for 18 hrs by luciferase reporter gene assay PATENT. No reference
Kd (binding) = 4000 nM Activation of RARalpha (unknown origin) expressed in human HeLa cells co-expressing ERE-beta-Glob-Luc-SV-Neo incubated for 18 hrs by luciferase reporter gene assay PATENT. No reference

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

No literature references available for this target.

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