Detailed information for compound 454999

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.567 | Formula: C25H29NO4S
  • H donors: 1 H acceptors: 3 LogP: 5.96 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(c(c1)c1nccs1)O[C@@H](CCOc1ccc(c(c1)C)CCC(=O)O)C
  • InChi: 1S/C25H29NO4S/c1-4-19-5-9-23(22(16-19)25-26-12-14-31-25)30-18(3)11-13-29-21-8-6-20(17(2)15-21)7-10-24(27)28/h5-6,8-9,12,14-16,18H,4,7,10-11,13H2,1-3H3,(H,27,28)/t18-/m1/s1
  • InChiKey: YKCDMDXQGXHXPW-GOSISDBHSA-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 peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor delta 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
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0021 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0021 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0021 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0021 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0021 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.5 0.5
Brugia malayi steroid hormone receptor 0.0021 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0021 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0021 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0021 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0021 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.5 0.5
Onchocerca volvulus 0.0021 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0021 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARalpha ChEMBL. 17129725
EC50 (functional) = 25 nM Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay ChEMBL. 17129725
EC50 (functional) = 25 nM Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay ChEMBL. 17129725
EC50 (functional) = 2270 nM Agonist activity at PPARgamma in CV1 cells by transactivation assay ChEMBL. 17129725
EC50 (functional) = 2270 nM Agonist activity at PPARgamma in CV1 cells by transactivation assay ChEMBL. 17129725
Efficacy (binding) < 20 % Efficacy at human Gal4-PPARalpha expressed in CV1 cells at 10 uM relative to control by transactivation assay ChEMBL. 17129725
Efficacy (binding) < 20 % Efficacy at human Gal4-PPARalpha expressed in CV1 cells at 10 uM relative to control by transactivation assay ChEMBL. 17129725
IC50 (binding) = 12 nM Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta ChEMBL. 17129725
IC50 (binding) = 12 nM Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta ChEMBL. 17129725
IC50 (binding) = 1530 nM Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma ChEMBL. 17129725
IC50 (binding) = 1530 nM Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl)-amino]-propyl}-phenoxy)-propionic acid from human PPARgamma ChEMBL. 17129725

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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