Detailed information for compound 251435

Basic information

Technical information
  • TDR Targets ID: 251435
  • Name: 6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phen yl]naphthalene-2-carboxylic acid
  • MW: 442.546 | Formula: C29H30O4
  • H donors: 3 H acceptors: 4 LogP: 6.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(c1ccc(cc1C12CC3CC(C2)CC(C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O)O
  • InChi: 1S/C29H30O4/c30-16-27(31)25-6-5-23(21-1-2-22-11-24(28(32)33)4-3-20(22)10-21)12-26(25)29-13-17-7-18(14-29)9-19(8-17)15-29/h1-6,10-12,17-19,27,30-31H,7-9,13-16H2,(H,32,33)
  • InChiKey: XPXYGHABMROCKS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]-2-naphthalenecarboxylic acid
  • 6-[3-(1-adamantyl)-4-(1,2-dihydroxyethyl)phenyl]-2-naphthoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoic acid receptor, beta Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, alpha Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL 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
Brugia malayi nuclear hormone receptor 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
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
Schistosoma mansoni nuclear hormone receptor 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0769 0.9524 0.977
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0037 0 0.5
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 nuclear hormone receptor nor-1/nor-2 0.0037 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0037 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0037 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 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
Schistosoma mansoni coup transcription factor 0.0037 0 0.5
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 multilocularis ecdysone induced protein 78C 0.0037 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0037 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0037 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0037 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0037 0 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0787 0.9749 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0037 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0037 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 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 RAR-like nuclear receptor 0.0037 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0037 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 73 nM In vitro promotion of plasminogen activator secretion from F9 (murine teratocarcinoma) cells. ChEMBL. 8544175
AC50 (functional) = 73 nM In vitro promotion of plasminogen activator secretion from F9 (murine teratocarcinoma) cells. ChEMBL. 8544175
Ki (binding) = 153 nM Binding affinity to retinoic acid receptor (RAR) gamma using [3H]-CD 367 as radioligand ChEMBL. 8544175
Ki (binding) = 153 nM Binding affinity to retinoic acid receptor (RAR) gamma using [3H]-CD 367 as radioligand ChEMBL. 8544175
Ki (binding) = 288 nM Binding affinity to retinoic acid receptor beta using [3H]-CD 367 as radioligand ChEMBL. 8544175
Ki (binding) = 288 nM Binding affinity to retinoic acid receptor beta using [3H]-CD 367 as radioligand ChEMBL. 8544175
Ki (binding) > 10000 nM Binding affinity to retinoic acid receptor alpha using [3H]-CD 367 as radioligand ChEMBL. 8544175
Ki (binding) > 10000 nM Binding affinity to retinoic acid receptor alpha using [3H]-CD 367 as radioligand ChEMBL. 8544175

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 8544175

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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