Detailed information for compound 318265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.483 | Formula: C26H26O3
  • H donors: 1 H acceptors: 2 LogP: 5.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1ccccc1C1CC1c1cccc(c1OCc1ccccc1)C
  • InChi: 1S/C26H26O3/c1-18-8-7-13-22(26(18)29-17-19-9-3-2-4-10-19)24-16-23(24)21-12-6-5-11-20(21)14-15-25(27)28/h2-13,23-24H,14-17H2,1H3,(H,27,28)
  • InChiKey: UQFMMXIEBQVORL-UHFFFAOYSA-N  


Substructure search Similarity search

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 prostaglandin E receptor 2 (subtype EP2), 53kDa Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 4 (subtype EP4) Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 1 (subtype EP1), 42kDa Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 3 (subtype EP3) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) CYP4Cod1 0.0013 0.1158 0.1158
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0013 0.0914 0.0914
Schistosoma mansoni RAR-like nuclear receptor 0.0024 1 1
Trypanosoma brucei cytochrome P450, putative 0.0013 0.1158 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0024 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 1 1
Brugia malayi steroid hormone receptor 0.0024 1 1
Brugia malayi nuclear receptor RXR 0.0013 0.0914 0.0914
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0013 0.0914 0.0914
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0013 0.0914 0.0914
Schistosoma mansoni thyroid hormone receptor 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.1158 0.1158
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.1158 0.1158
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0024 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0914 0.0914
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0013 0.1158 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0024 1 1
Onchocerca volvulus 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0914 0.0914
Loa Loa (eye worm) hypothetical protein 0.0013 0.0914 0.0914
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0024 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0024 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0024 1 1
Echinococcus granulosus FTZ F1 alpha 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 1 1
Schistosoma mansoni thyroid hormone receptor 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0914 0.0914
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 1 1
Leishmania major cytochrome p450-like protein 0.0013 0.1158 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0914 0.0914
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.1158 0.5
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0013 0.0914 0.0914
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0013 0.0914 0.0914
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.1158 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.0914 0.0914
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0024 1 1
Brugia malayi hypothetical protein 0.0013 0.0914 0.0914
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 1 1
Brugia malayi nuclear hormone receptor 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 1 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.1158 0.1158
Brugia malayi nuclear receptor NHR-88 0.0024 1 1
Schistosoma mansoni coup transcription factor 0.0024 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 1 1
Brugia malayi hypothetical protein 0.0013 0.0914 0.0914
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.0914 0.0914
Schistosoma mansoni nuclear hormone receptor 0.0024 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 1 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.1158 0.1158
Onchocerca volvulus Protein ultraspiracle homolog 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 1 1

Activities

Activity type Activity value Assay description Source Reference
Kb (functional) = 0.059 uM Inhibition of c-AMP production in HEK (EBNA) cells was determined by c-AMP assay ChEMBL. 15664806
Kb (functional) = 0.059 uM Inhibition of c-AMP production in HEK (EBNA) cells was determined by c-AMP assay ChEMBL. 15664806
Ki (binding) = 0.041 uM Binding affinity for human prostanoid EP3 receptor ChEMBL. 15664806
Ki (binding) = 0.041 uM Binding affinity for human prostanoid EP3 receptor ChEMBL. 15664806
Ki (binding) = 0.99 uM Binding affinity for human prostanoid EP2 receptor ChEMBL. 15664806
Ki (binding) = 0.99 uM Binding affinity for human prostanoid EP2 receptor ChEMBL. 15664806
Ki (binding) = 1.7 uM Binding affinity for human prostanoid EP4 receptor ChEMBL. 15664806
Ki (binding) = 1.7 uM Binding affinity for human prostanoid EP4 receptor ChEMBL. 15664806
Ki (binding) > 9 uM Binding affinity for human prostanoid EP1 receptor ChEMBL. 15664806
Ki (binding) > 9 uM Binding affinity for human prostanoid EP1 receptor ChEMBL. 15664806

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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