Detailed information for compound 1853354

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 637.846 | Formula: C38H55NO7
  • H donors: 2 H acceptors: 5 LogP: 6.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H](C(O)(C)C)[C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1([C@]2(C)CC[C@@]23[C@H]1CC[C@@H]1[C@]3(C2)CC[C@@H](C1(C)C)OC(=O)c1cccnc1)C
  • InChi: 1S/C38H55NO7/c1-21-18-24(31(34(5,6)43)44-22(2)40)45-29-28(21)35(7)15-16-38-20-37(38)14-13-27(46-32(42)23-10-9-17-39-19-23)33(3,4)25(37)11-12-26(38)36(35,8)30(29)41/h9-10,17,19,21,24-31,41,43H,11-16,18,20H2,1-8H3/t21-,24+,25+,26+,27+,28+,29+,30+,31+,35-,36-,37-,38+/m1/s1
  • InChiKey: OFRLKKGMKRUBRN-BTZANBMOSA-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 APH1B gamma secretase subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831

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 Ligand-binding domain of nuclear hormone receptor family protein 0.0279 0.8982 0.8982
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0279 0.8982 0.8982
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0279 0.8982 0.8982
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0147 0.0962 0.0962
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 1 1
Loa Loa (eye worm) hypothetical protein 0.0279 0.8982 0.8982
Brugia malayi nuclear receptor RXR 0.0147 0.0962 0.0962
Loa Loa (eye worm) hypothetical protein 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0279 0.8982 0.8982
Brugia malayi hypothetical protein 0.0147 0.0962 0.0962
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0279 0.8982 0.8982
Brugia malayi hypothetical protein 0.0147 0.0962 0.0962
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0279 0.8982 0.8982
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0279 0.8982 0.8982
Onchocerca volvulus Bile acid receptor homolog 0.0279 0.8982 1
Brugia malayi Nuclear hormone receptor-like 1 0.0279 0.8982 0.8982
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0279 0.8982 0.8982
Schistosoma mansoni thyroid hormone receptor 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0279 0.8982 0.8982
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0279 0.8982 0.8982
Loa Loa (eye worm) hypothetical protein 0.0279 0.8982 0.8982
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0279 0.8982 0.8982
Loa Loa (eye worm) hypothetical protein 0.0147 0.0962 0.0962
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0279 0.8982 0.8982
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 1 1
Brugia malayi ecdysteroid receptor 0.0279 0.8982 0.8982
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0279 0.8982 0.8982
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0279 0.8982 0.8982
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0279 0.8982 0.8982
Schistosoma mansoni RAR-like nuclear receptor 0.0279 0.8982 0.8982
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0147 0.0962 0.0962
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0147 0.0962 0.0962
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0147 0.0962 0.0962
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0279 0.8982 0.8982
Schistosoma mansoni steroid hormone receptor ad4bp 0.0279 0.8982 0.8982
Loa Loa (eye worm) steroid hormone receptor 0.0279 0.8982 0.8982
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 1 1
Schistosoma mansoni thyroid hormone receptor 0.0279 0.8982 0.8982
Schistosoma mansoni coup transcription factor 0.0279 0.8982 0.8982
Brugia malayi photoreceptor-specific nuclear receptor 0.0279 0.8982 0.8982
Loa Loa (eye worm) hypothetical protein 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0279 0.8982 0.8982
Echinococcus granulosus ecdysone induced protein 78C 0.0279 0.8982 0.8982
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0279 0.8982 0.8982
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0279 0.8982 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor-like 1 0.0147 0.0962 0.0962
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0279 0.8982 0.8982
Loa Loa (eye worm) hypothetical protein 0.0147 0.0962 0.0962
Brugia malayi Steroid receptor seven-up type 2 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor-like 1 0.0147 0.0962 0.0962
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0279 0.8982 0.8982
Onchocerca volvulus 0.0279 0.8982 1
Echinococcus multilocularis FTZ F1 alpha 0.0279 0.8982 0.8982
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0147 0.0962 0.0962
Echinococcus granulosus FTZ F1 alpha 0.0279 0.8982 0.8982
Loa Loa (eye worm) hypothetical protein 0.0279 0.8982 0.8982
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0279 0.8982 0.8982
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0279 0.8982 0.8982
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0279 0.8982 0.8982
Echinococcus multilocularis ecdysone induced protein 78C 0.0279 0.8982 0.8982
Onchocerca volvulus Protein ultraspiracle homolog 0.0279 0.8982 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0962 0.0962
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0279 0.8982 0.8982
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0279 0.8982 0.8982
Brugia malayi steroid hormone receptor 0.0279 0.8982 0.8982
Schistosoma mansoni retinoic acid receptor RXR 0.0279 0.8982 0.8982
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0279 0.8982 0.8982
Brugia malayi nuclear receptor NHR-88 0.0279 0.8982 0.8982
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0279 0.8982 0.8982
Loa Loa (eye worm) hypothetical protein 0.0279 0.8982 0.8982
Schistosoma mansoni nuclear hormone receptor 0.0279 0.8982 0.8982
Loa Loa (eye worm) hypothetical protein 0.0147 0.0962 0.0962
Loa Loa (eye worm) hypothetical protein 0.0147 0.0962 0.0962
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0279 0.8982 0.8982
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0279 0.8982 0.8982
Echinococcus multilocularis thyroid hormone receptor alpha 0.0279 0.8982 0.8982
Loa Loa (eye worm) hypothetical protein 0.0279 0.8982 0.8982
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0279 0.8982 0.8982
Loa Loa (eye worm) hypothetical protein 0.0279 0.8982 0.8982
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0279 0.8982 0.8982
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0279 0.8982 0.8982
Brugia malayi nuclear hormone receptor 0.0279 0.8982 0.8982
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0279 0.8982 0.8982

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 260 nM Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production ChEMBL. No reference
IC50 (binding) = 14000 nM Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production 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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