Detailed information for compound 69578

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.512 | Formula: C29H25NO6
  • H donors: 0 H acceptors: 3 LogP: 4.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CC(=O)c2c(O1)cc(cc2)COc1cccc(c1)OCc1ccc2c(n1)cccc2
  • InChi: 1S/C29H25NO6/c1-2-33-29(32)28-16-26(31)24-13-10-19(14-27(24)36-28)17-34-22-7-5-8-23(15-22)35-18-21-12-11-20-6-3-4-9-25(20)30-21/h3-15,28H,2,16-18H2,1H3
  • InChiKey: MFXCNEFCXXCREG-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Cysteinyl leukotriene receptor 1 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 303 aa 21.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Cysteinyl leukotriene receptor 1   340 aa 313 aa 21.4 %
Schistosoma mansoni opsin-like receptor Cysteinyl leukotriene receptor 1   340 aa 324 aa 23.8 %
Schistosoma mansoni neuropeptide F-like receptor Cysteinyl leukotriene receptor 1   340 aa 279 aa 21.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 26.5 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 298 aa 21.5 %
Onchocerca volvulus Programmed cell death protein 5 homolog Cysteinyl leukotriene receptor 1   340 aa 286 aa 23.8 %
Echinococcus multilocularis allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 318 aa 23.6 %
Schistosoma mansoni neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 302 aa 23.8 %
Loa Loa (eye worm) neuropeptide F receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 23.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 280 aa 26.8 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 311 aa 19.3 %
Echinococcus granulosus neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 299 aa 24.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.9 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 304 aa 22.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 25.2 %
Echinococcus granulosus allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 330 aa 23.6 %
Brugia malayi GnHR receptor homolog Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.2 %
Echinococcus multilocularis neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 300 aa 24.7 %
Echinococcus granulosus tachykinin peptides receptor 99D Cysteinyl leukotriene receptor 1   340 aa 309 aa 22.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cysteinyl leukotriene receptor 1   340 aa 307 aa 25.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.1276 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0674 0.3459 0.3459
Echinococcus multilocularis FTZ F1 alpha 0.0674 0.3459 0.3459
Loa Loa (eye worm) carboxylesterase 0.1276 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.0674 0.3459 0.3459
Schistosoma mansoni thyroid hormone receptor 0.0674 0.3459 0.3459
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.0674 0.3459 0.3459
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0674 0.3459 0.3459
Brugia malayi photoreceptor-specific nuclear receptor 0.0674 0.3459 0.3459
Schistosoma mansoni retinoic acid receptor RXR 0.0674 0.3459 0.3459
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0674 0.3459 0.3459
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0674 0.3459 0.3459
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0674 0.3459 0.3459
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0674 0.3459 0.5
Brugia malayi ecdysteroid receptor 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.0674 0.3459 0.3459
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.0674 0.3459 0.3459
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0674 0.3459 0.3459
Brugia malayi nuclear hormone receptor 0.0674 0.3459 0.3459
Echinococcus multilocularis ecdysone induced protein 78C 0.0674 0.3459 0.3459
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0674 0.3459 0.3459
Echinococcus granulosus FTZ F1 alpha 0.0674 0.3459 0.3459
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.1276 1 1
Echinococcus granulosus carboxylesterase 5A 0.1276 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0674 0.3459 0.3459
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0674 0.3459 0.3459
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0674 0.3459 0.3459
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.0674 0.3459 0.3459
Schistosoma mansoni steroid hormone receptor ad4bp 0.0674 0.3459 0.3459
Echinococcus multilocularis acetylcholinesterase 0.1276 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0674 0.3459 0.3459
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1276 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0674 0.3459 0.5
Echinococcus multilocularis acetylcholinesterase 0.1276 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0674 0.3459 0.3459
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0674 0.3459 0.3459
Brugia malayi Carboxylesterase family protein 0.1276 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0674 0.3459 0.3459
Schistosoma mansoni thyroid hormone receptor 0.0674 0.3459 0.3459
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0674 0.3459 0.3459
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0674 0.3459 0.3459
Schistosoma mansoni coup transcription factor 0.0674 0.3459 0.3459
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0674 0.3459 0.3459
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0674 0.3459 0.3459
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0674 0.3459 0.3459
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0674 0.3459 0.3459
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.0674 0.3459 0.3459
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0674 0.3459 0.3459
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0674 0.3459 0.3459
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0674 0.3459 0.3459
Brugia malayi Steroid receptor seven-up type 2 0.0674 0.3459 0.3459
Brugia malayi steroid hormone receptor 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.0674 0.3459 0.3459
Schistosoma mansoni RAR-like nuclear receptor 0.0674 0.3459 0.3459
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0674 0.3459 0.3459
Loa Loa (eye worm) acetylcholinesterase 1 0.1276 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0674 0.3459 0.3459
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0674 0.3459 0.3459
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0674 0.3459 0.3459
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0674 0.3459 0.3459
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0674 0.3459 0.3459
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0674 0.3459 0.3459
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0674 0.3459 0.3459
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.0674 0.3459 0.3459
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0674 0.3459 0.3459
Onchocerca volvulus Bile acid receptor homolog 0.0674 0.3459 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0674 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.1276 1 1
Echinococcus granulosus acetylcholinesterase 0.1276 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0674 0.3459 0.3459
Echinococcus multilocularis carboxylesterase 5A 0.1276 1 1
Onchocerca volvulus 0.0674 0.3459 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0674 0.3459 0.3459
Schistosoma mansoni nuclear hormone receptor 0.0674 0.3459 0.3459
Echinococcus granulosus ecdysone induced protein 78C 0.0674 0.3459 0.3459
Brugia malayi nuclear receptor NHR-88 0.0674 0.3459 0.3459

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 30 nm Binding affinity against LTD4 receptor in guinea pig lung membranes. ChEMBL. 1851845
Ki (binding) = 30 nm Binding affinity against LTD4 receptor in guinea pig lung membranes. ChEMBL. 1851845

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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