Detailed information for compound 221678

Basic information

Technical information
  • TDR Targets ID: 221678
  • Name: 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)meth yl]-1-benzofuran-5-yl]-2-octylsulfanylpropano ic acid
  • MW: 505.668 | Formula: C30H35NO4S
  • H donors: 1 H acceptors: 3 LogP: 8.75 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCSC(C(=O)O)Cc1ccc2c(c1)cc(o2)Cc1nc(oc1C)c1ccccc1
  • InChi: 1S/C30H35NO4S/c1-3-4-5-6-7-11-16-36-28(30(32)33)18-22-14-15-27-24(17-22)19-25(35-27)20-26-21(2)34-29(31-26)23-12-9-8-10-13-23/h8-10,12-15,17,19,28H,3-7,11,16,18,20H2,1-2H3,(H,32,33)
  • InChiKey: IAWGLHNZWKIGQT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-[(5-methyl-2-phenyl-oxazol-4-yl)methyl]benzofuran-5-yl]-2-octylsulfanyl-propanoic acid
  • 3-[2-[(5-methyl-2-phenyl-4-oxazolyl)methyl]-5-benzofuranyl]-2-(octylthio)propanoic acid
  • 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-octylsulfanyl-propanoic acid
  • 3-[2-[(5-methyl-2-phenyl-oxazol-4-yl)methyl]benzofuran-5-yl]-2-(octylthio)propionic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0192 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0192 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0192 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0192 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0192 1 1
Brugia malayi nuclear receptor RXR 0.009 0.3461 0.3461
Echinococcus multilocularis thyroid hormone receptor alpha 0.0192 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0192 1 1
Brugia malayi nuclear hormone receptor 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Schistosoma mansoni nuclear receptor 0.009 0.3461 0.3461
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0192 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0192 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0192 1 1
Brugia malayi Nuclear hormone receptor E75 0.009 0.3461 0.3461
Echinococcus multilocularis ecdysone induced protein 78C 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0192 1 1
Brugia malayi steroid hormone receptor 0.0192 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0192 1 1
Schistosoma mansoni nuclear receptor 0.009 0.3461 0.3461
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0192 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0101 0.4161 0.4161
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Brugia malayi Steroid receptor seven-up type 2 0.0192 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0101 0.4161 0.1071
Schistosoma mansoni RAR-like nuclear receptor 0.0192 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0192 1 1
Schistosoma mansoni nuclear hormone receptor 0.009 0.3461 0.3461
Loa Loa (eye worm) hypothetical protein 0.0101 0.4161 0.4161
Brugia malayi hypothetical protein 0.0101 0.4161 0.4161
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.009 0.3461 0.3461
Echinococcus granulosus ecdysone induced protein 78C 0.0192 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0101 0.4161 0.4161
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0192 1 1
Brugia malayi conserved hypotetical protein 0.009 0.3461 0.3461
Brugia malayi tailless protein 0.009 0.3461 0.3461
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Loa Loa (eye worm) hypothetical protein 0.0192 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0192 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0192 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.009 0.3461 0.3461
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0192 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1101 0.1101
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0192 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Loa Loa (eye worm) hypothetical protein 0.0192 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0192 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0192 1 1
Brugia malayi hypothetical protein 0.009 0.3461 0.3461
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0192 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0192 1 1
Brugia malayi nuclear receptor NHR-88 0.009 0.3461 0.3461
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0192 1 1
Schistosoma mansoni nuclear hormone receptor 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0101 0.4161 0.4161
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0192 1 1
Onchocerca volvulus 0.0192 1 1
Brugia malayi nuclear receptor NHR-88 0.0192 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0192 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Schistosoma mansoni thyroid hormone receptor 0.0192 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0192 1 1
Brugia malayi nuclear receptor NHR-67 0.009 0.3461 0.3461
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.009 0.3461 0.3461
Onchocerca volvulus Protein ultraspiracle homolog 0.0192 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1101 0.1101
Schistosoma mansoni nuclear receptor nhr-48 0.009 0.3461 0.3461
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.009 0.3461 0.3461
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Brugia malayi Nuclear hormone receptor E75 0.009 0.3461 0.3461
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0192 1 1
Brugia malayi ecdysone receptor 0.009 0.3461 0.3461
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0192 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0192 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0101 0.4161 0.4161
Schistosoma mansoni steroid hormone receptor ad4bp 0.0192 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0192 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Echinococcus granulosus FTZ F1 alpha 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.4161 0.4161
Schistosoma mansoni coup transcription factor 0.0192 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.009 0.3461 0.3461
Schistosoma mansoni nuclear hormone receptor 0.009 0.3461 0.3461
Brugia malayi Nuclear hormone receptor-like 1 0.0101 0.4161 0.4161
Loa Loa (eye worm) DR-78 0.009 0.3461 0.3461
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0192 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.009 0.3461 0.3461
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0192 1 1
Brugia malayi nuclear hormone receptor 0.009 0.3461 0.3461
Brugia malayi hypothetical protein 0.009 0.3461 0.3461
Schistosoma mansoni thyroid hormone receptor 0.0192 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0192 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.4161 0.4161
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1101 0.1101
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0192 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.009 0.3461 0.3461
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1101 0.1101
Loa Loa (eye worm) hypothetical protein 0.0101 0.4161 0.4161
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0192 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0192 1 1
Brugia malayi nuclear receptor RXR 0.0101 0.4161 0.4161
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0192 1 1
Schistosoma mansoni zinc finger protein 0.009 0.3461 0.3461
Brugia malayi nuclear hormone receptor family member nhr-6 0.009 0.3461 0.3461
Brugia malayi hypothetical protein 0.0101 0.4161 0.4161
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0192 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0192 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.009 0.3461 0.3461
Loa Loa (eye worm) hypothetical protein 0.0101 0.4161 0.4161
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0101 0.4161 0.1071
Echinococcus multilocularis FTZ F1 alpha 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.0192 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.3461 0.3461

Activities

Activity type Activity value Assay description Source Reference
Glucose normalisation (functional) = 14 % In vivo hypoglycemic activity expressed as percent glucose normalization in db/db mice at 0.1 mg/Kg ChEMBL. 8831756
Glucose normalisation (functional) = 14 % In vivo hypoglycemic activity expressed as percent glucose normalization in db/db mice at 0.1 mg/Kg ChEMBL. 8831756
Glucose normalisation (functional) = 75 % In vivo hypoglycemic activity expressed as percent glucose normalization in db/db mice at 1 mg/Kg ChEMBL. 8831756
Glucose normalisation (functional) = 75 % In vivo hypoglycemic activity expressed as percent glucose normalization in db/db mice at 1 mg/Kg ChEMBL. 8831756
Glucose normalisation (functional) = 96 % In vivo hypoglycemic activity expressed as percent glucose normalization in db/db mice at 5 mg/Kg ChEMBL. 8831756
Glucose normalisation (functional) = 96 % In vivo hypoglycemic activity expressed as percent glucose normalization in db/db mice at 5 mg/Kg ChEMBL. 8831756
Glucose normalisation (functional) = 99 % In vivo hypoglycemic activity of the compound expressed as percent glucose normalization in db/db mice at 0.25 mg/Kg ChEMBL. 8831756
Glucose normalisation (functional) = 99 % In vivo hypoglycemic activity of the compound expressed as percent glucose normalization in db/db mice at 0.25 mg/Kg ChEMBL. 8831756
Glucose normalisation (functional) = 100 % In vivo hypoglycemic activity of the compound expressed as percent glucose normalization in db/db mice at 0.5 mg/Kg ChEMBL. 8831756
Glucose normalisation (functional) = 100 % In vivo hypoglycemic activity of the compound expressed as percent glucose normalization in db/db mice at 0.5 mg/Kg ChEMBL. 8831756

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.