Detailed information for compound 1963545

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 620.643 | Formula: C33H34F2N4O6
  • H donors: 3 H acceptors: 4 LogP: 4.58 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@@H]([C@@H](c1ccc2c(c1)OCOC2)Oc1ccc2c(c1)cnn2c1cccc(c1)C(=O)N[C@@H]1CCC[C@@H]1O)NC(=O)C(F)(F)C
  • InChi: 1S/C33H34F2N4O6/c1-19(37-32(42)33(2,34)35)30(20-9-10-22-17-43-18-44-29(22)15-20)45-25-11-12-27-23(14-25)16-36-39(27)24-6-3-5-21(13-24)31(41)38-26-7-4-8-28(26)40/h3,5-6,9-16,19,26,28,30,40H,4,7-8,17-18H2,1-2H3,(H,37,42)(H,38,41)/t19-,26+,28-,30-/m0/s1
  • InChiKey: AGELDMBCFGFBAP-JECGBCDCSA-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 nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) 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
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0009 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0009 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0009 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0009 1 1
Schistosoma mansoni thyroid hormone receptor 0.0009 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0009 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0009 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0009 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0009 1 1
Onchocerca volvulus 0.0009 1 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0009 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0009 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0009 1 1
Schistosoma mansoni thyroid hormone receptor 0.0009 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0009 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0009 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0009 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0009 1 1
Schistosoma mansoni coup transcription factor 0.0009 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0009 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0009 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0009 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0009 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi nuclear hormone receptor 0.0009 1 1
Brugia malayi steroid hormone receptor 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0009 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi nuclear receptor NHR-88 0.0009 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0009 1 1
Echinococcus granulosus FTZ F1 alpha 0.0009 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0009 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0009 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0009 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0009 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Schistosoma mansoni nuclear hormone receptor 0.0009 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0009 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0009 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.75 nM BindingDB_Patents: Radioligand Binding Assay. In the GR radioligand binding assay, test compounds were serially diluted in semi-log steps (10 concentrations) with a final concentration of 10 uM. Test compounds (1 uL) and controls (1 uL) in 100% DMSO were added to 96 Greiner V-bottom polypropylene plates. 0% control was 6.7% DMSO (final concentration in assay) and 100% control was 6.7 uM Dexamethasone.The full length GR was diluted to a final concentration of 3.3% (0.495 mg/ml) in assay buffer (20 mM Tris-HCl, 1 mM EDTA, 10% (w/v) Glycerol, 20 mM Sodium molbydate, pH 7.4). 45 uL of GR was added to each well and the plates were incubated for 15 min at room temperature.3H-dexamethasone solution was diluted to a concentration of 70 nM in assay buffer (7 nM final assay concentration) and 5 uL was added to each well. The samples were mixed for 5 min using a plate shaker at 700 rpm, before incubation for 2 h at room temperature,50 uL ice-cold charcoal solution. 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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