Detailed information for compound 323679

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.47 | Formula: C22H30O6
  • H donors: 3 H acceptors: 4 LogP: 2.48 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](COc2ccccc2)O)OC[C@@H]1O
  • InChi: 1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h2,4-7,9-10,13-14,17,19-21,23-24H,1,3,8,11-12,15-16H2,(H,25,26)/b7-2-,14-13+/t17-,19-,20-,21+/m0/s1
  • InChiKey: OKNROEDYSYFECH-NUPPDMPBSA-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 F receptor (FP) Starlite/ChEMBL References
Bos taurus Prostanoid FP receptor 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
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0125 0.0551 0.2862
Echinococcus multilocularis FTZ F1 alpha 0.0125 0.0551 0.0551
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0125 0.0551 0.0551
Schistosoma mansoni nuclear hormone receptor 0.0125 0.0551 0.0551
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0125 0.0551 0.0615
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0125 0.0551 0.0759
Loa Loa (eye worm) hypothetical protein 0.0125 0.0551 0.0814
Loa Loa (eye worm) hypothetical protein 0.0125 0.0551 0.0814
Echinococcus granulosus FTZ F1 alpha 0.0125 0.0551 0.0615
Onchocerca volvulus 0.0125 0.0551 0.2862
Loa Loa (eye worm) hypothetical protein 0.0125 0.0551 0.0814
Loa Loa (eye worm) hypothetical protein 0.0289 0.1925 0.2844
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0125 0.0551 0.0551
Echinococcus granulosus translocator protein 0.0289 0.1925 0.215
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.1129 0.8957 0.8957
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0125 0.0551 0.0551
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.1129 0.8957 1
Brugia malayi Nuclear hormone receptor-like 1 0.0867 0.677 0.9322
Schistosoma mansoni steroid hormone receptor ad4bp 0.0125 0.0551 0.0551
Brugia malayi nuclear hormone receptor 0.0125 0.0551 0.0759
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0125 0.0551 0.0759
Brugia malayi steroid hormone receptor 0.0125 0.0551 0.0759
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0066 0.0059 0.0066
Brugia malayi nuclear receptor NHR-88 0.0125 0.0551 0.0759
Brugia malayi ecdysteroid receptor 0.0125 0.0551 0.0759
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0125 0.0551 0.0814
Loa Loa (eye worm) hypothetical protein 0.0289 0.1925 0.2844
Onchocerca volvulus 0.0289 0.1925 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0125 0.0551 0.0551
Schistosoma mansoni retinoic acid receptor RXR 0.0125 0.0551 0.0551
Onchocerca volvulus 0.0289 0.1925 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0125 0.0551 0.0759
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0125 0.0551 0.0814
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0125 0.0551 0.0814
Schistosoma mansoni RAR-like nuclear receptor 0.0125 0.0551 0.0551
Brugia malayi Nuclear hormone receptor-like 1 0.0926 0.7262 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0125 0.0551 0.0759
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0125 0.0551 0.0551
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0125 0.0551 0.0759
Schistosoma mansoni thyroid hormone receptor 0.1253 1 1
Brugia malayi TspO/MBR family protein 0.0289 0.1925 0.2651
Loa Loa (eye worm) hypothetical protein 0.0289 0.1925 0.2844
Loa Loa (eye worm) hypothetical protein 0.0125 0.0551 0.0814
Brugia malayi Nuclear hormone receptor-like 1 0.0867 0.677 0.9322
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0125 0.0551 0.0615
Onchocerca volvulus 0.0289 0.1925 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0125 0.0551 0.0759
Loa Loa (eye worm) steroid hormone receptor 0.0125 0.0551 0.0814
Onchocerca volvulus 0.0289 0.1925 1
Onchocerca volvulus Bile acid receptor homolog 0.0125 0.0551 0.2862
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0125 0.0551 0.0551
Brugia malayi hypothetical protein 0.0117 0.0484 0.0667
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.0289 0.1925 0.1925
Loa Loa (eye worm) hypothetical protein 0.0066 0.0059 0.0087
Loa Loa (eye worm) hypothetical protein 0.0289 0.1925 0.2844
Brugia malayi hypothetical protein 0.0066 0.0059 0.0081
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0125 0.0551 0.0759
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0125 0.0551 0.0551
Loa Loa (eye worm) hypothetical protein 0.0066 0.0059 0.0087
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0125 0.0551 0.0615
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0125 0.0551 0.0759
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0066 0.0059 0.0059
Echinococcus multilocularis translocator protein 0.0289 0.1925 0.1925
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0125 0.0551 0.0615
Loa Loa (eye worm) hypothetical protein 0.0066 0.0059 0.0087
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0125 0.0551 0.0814
Onchocerca volvulus Protein ultraspiracle homolog 0.0125 0.0551 0.2862
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0125 0.0551 0.0759
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0125 0.0551 0.0615
Mycobacterium ulcerans tryptophan-rich sensory protein 0.0289 0.1925 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0125 0.0551 0.0814
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0125 0.0551 0.0551
Loa Loa (eye worm) hypothetical protein 0.0066 0.0059 0.0087
Schistosoma mansoni thyroid hormone receptor 0.1253 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0125 0.0551 0.0615
Loa Loa (eye worm) hypothetical protein 0.0066 0.0059 0.0087
Schistosoma mansoni coup transcription factor 0.0125 0.0551 0.0551
Loa Loa (eye worm) hypothetical protein 0.0125 0.0551 0.0814
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0125 0.0551 0.0551
Echinococcus granulosus ecdysone induced protein 78C 0.0125 0.0551 0.0615
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0125 0.0551 0.0814
Schistosoma mansoni hypothetical protein 0.1129 0.8957 0.8957
Loa Loa (eye worm) hypothetical protein 0.0125 0.0551 0.0814
Loa Loa (eye worm) hypothetical protein 0.086 0.6711 0.9913
Loa Loa (eye worm) hypothetical protein 0.0125 0.0551 0.0814
Brugia malayi photoreceptor-specific nuclear receptor 0.0125 0.0551 0.0759
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0125 0.0551 0.0551
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0066 0.0059 0.0059
Brugia malayi hypothetical protein 0.0066 0.0059 0.0081
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0125 0.0551 0.0551
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0125 0.0551 0.0814
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0125 0.0551 0.0759
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0125 0.0551 0.0759
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0125 0.0551 0.0551
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0125 0.0551 0.0615
Brugia malayi nuclear receptor RXR 0.0066 0.0059 0.0081
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0125 0.0551 0.0759
Brugia malayi Steroid receptor seven-up type 2 0.0125 0.0551 0.0759
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0125 0.0551 0.0759
Echinococcus multilocularis ecdysone induced protein 78C 0.0125 0.0551 0.0551
Loa Loa (eye worm) hypothetical protein 0.0125 0.0551 0.0814
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0867 0.677 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0066 0.0059 0.0059

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 573 nM Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells ChEMBL. 15357985
EC50 (functional) = 573 nM Efficacy for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells ChEMBL. 15357985
Ki (binding) = 2800 nM Binding affinity for Prostanoid FP receptor of bovine corpus luteum ChEMBL. 15357985
Ki (binding) = 2800 nM Binding affinity for Prostanoid FP receptor of bovine corpus luteum ChEMBL. 15357985
Response (functional) = 49 % Percent response for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells ChEMBL. 15357985
Response (functional) = 49 % Percent response for stimulation of prostanoid FP receptor-linked phosphoinositide turnover in Swiss 3T3 mouse fibroblast cells ChEMBL. 15357985

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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