Detailed information for compound 115896

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.663 | Formula: C30H32N4O7S
  • H donors: 1 H acceptors: 6 LogP: 5.41 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1Oc1c(OCCOC(=O)c2cccnc2)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C
  • InChi: 1S/C30H32N4O7S/c1-20-32-27(34-42(36,37)23-14-12-22(13-15-23)30(2,3)4)26(41-25-11-7-6-10-24(25)38-5)28(33-20)39-17-18-40-29(35)21-9-8-16-31-19-21/h6-16,19H,17-18H2,1-5H3,(H,32,33,34)
  • InChiKey: NBEGSXJDADJYHX-UHFFFAOYSA-N  

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 endothelin receptor type B Starlite/ChEMBL No 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
Echinococcus multilocularis ecdysone induced protein 78C 0.0057 0.3967 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0057 0.3967 1
Schistosoma mansoni nuclear hormone receptor 0.0057 0.3967 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0057 0.3967 0.3967
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0057 0.3967 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0057 0.3967 0.3967
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0057 0.3967 0.3967
Echinococcus granulosus FTZ F1 alpha 0.0057 0.3967 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0057 0.3967 0.3967
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0057 0.3967 0.3967
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0057 0.3967 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0057 0.3967 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.3967 0.3967
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0057 0.3967 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0057 0.3967 0.3967
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0057 0.3967 1
Echinococcus granulosus ecdysone induced protein 78C 0.0057 0.3967 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0057 0.3967 0.3967
Schistosoma mansoni retinoic acid receptor RXR 0.0057 0.3967 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0057 0.3967 0.3967
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0057 0.3967 0.3967
Loa Loa (eye worm) hypothetical protein 0.0057 0.3967 0.3967
Brugia malayi ecdysteroid receptor 0.0057 0.3967 0.3967
Loa Loa (eye worm) hypothetical protein 0.0057 0.3967 0.3967
Brugia malayi nuclear hormone receptor 0.0057 0.3967 0.3967
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0057 0.3967 0.3967
Brugia malayi Steroid receptor seven-up type 2 0.0057 0.3967 0.3967
Loa Loa (eye worm) hypothetical protein 0.0057 0.3967 0.3967
Echinococcus multilocularis FTZ F1 alpha 0.0057 0.3967 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0057 0.3967 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0057 0.3967 0.3967
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0057 0.3967 0.3967
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0057 0.3967 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0057 0.3967 0.3967
Onchocerca volvulus Bile acid receptor homolog 0.0057 0.3967 0.5
Brugia malayi steroid hormone receptor 0.0057 0.3967 0.3967
Loa Loa (eye worm) hypothetical protein 0.0057 0.3967 0.3967
Brugia malayi photoreceptor-specific nuclear receptor 0.0057 0.3967 0.3967
Loa Loa (eye worm) cytochrome P450 family protein 0.0098 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0057 0.3967 0.3967
Schistosoma mansoni coup transcription factor 0.0057 0.3967 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0057 0.3967 0.3967
Echinococcus multilocularis thyroid hormone receptor alpha 0.0057 0.3967 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0057 0.3967 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0057 0.3967 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0057 0.3967 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0057 0.3967 0.3967
Brugia malayi Nuclear hormone receptor-like 1 0.0057 0.3967 0.3967
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0057 0.3967 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.3967 0.3967
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0057 0.3967 0.3967
Brugia malayi nuclear receptor NHR-88 0.0057 0.3967 0.3967
Loa Loa (eye worm) hypothetical protein 0.0057 0.3967 0.3967
Onchocerca volvulus 0.0057 0.3967 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0057 0.3967 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0057 0.3967 1
Schistosoma mansoni RAR-like nuclear receptor 0.0057 0.3967 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0057 0.3967 0.3967
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0057 0.3967 1
Schistosoma mansoni thyroid hormone receptor 0.0057 0.3967 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0057 0.3967 1
Loa Loa (eye worm) steroid hormone receptor 0.0057 0.3967 0.3967
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0057 0.3967 0.3967
Schistosoma mansoni thyroid hormone receptor 0.0057 0.3967 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.3967 0.3967
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0057 0.3967 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0057 0.3967 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0057 0.3967 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0057 0.3967 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0057 0.3967 0.3967
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0057 0.3967 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0057 0.3967 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.77 uM Receptor binding affinity was determined against [125I]-ET-1 with membranes prepared from human placenta for ETB receptor ChEMBL. No reference
IC50 (binding) = 0.77 uM Receptor binding affinity was determined against [125I]-ET-1 with membranes prepared from human placenta for ETB receptor ChEMBL. No reference
IC50 (binding) = 0.88 uM Receptor binding affinity was determined against [125I]-ET-1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells ChEMBL. No reference
IC50 (binding) = 0.88 uM Receptor binding affinity was determined against [125I]-ET-1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells ChEMBL. No reference

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

No literature references available for this target.

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