Detailed information for compound 27966

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.634 | Formula: C27H44O7
  • H donors: 2 H acceptors: 3 LogP: 3.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC[C@@](O1)(C)[C@H]1CC[C@]2([C@H](O1)CC[C@@H](O2)C(=C)CC[C@@H]([C@@]1(C)CC[C@@H](O1)C(O)(C)C)O)C
  • InChi: 1S/C27H44O7/c1-17(7-9-19(28)25(4)14-11-20(33-25)24(2,3)30)18-8-10-21-26(5,32-18)15-12-22(31-21)27(6)16-13-23(29)34-27/h18-22,28,30H,1,7-16H2,2-6H3/t18-,19+,20-,21-,22-,25-,26+,27+/m1/s1
  • InChiKey: BIKBUBPDNRULHG-AXPNIBDOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0085 0 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.2655 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.2655 1 1
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0085 0 0.5
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0085 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0085 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0105 0.0077 0.0077
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1288 0.4683 0.4683
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0495 0.1596 0.1596
Leishmania major tyrosine specific protein phosphatase, putative 0.0085 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0105 0.0077 0.0077
Schistosoma mansoni growth factor receptor-bound protein 0.0495 0.1596 0.1596
Brugia malayi Sex muscle abnormal protein 5 0.0495 0.1596 0.1596
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0105 0.0077 0.0077
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0105 0.0077 0.0077
Giardia lamblia Protein tyrosine phosphatase 0.0085 0 0.5
Onchocerca volvulus 0.1288 0.4683 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.2655 1 1
Onchocerca volvulus 0.1288 0.4683 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.2655 1 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0495 0.1596 0.1596
Trypanosoma brucei protein tyrosine phosphatase 1 0.0085 0 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0105 0.0077 0.0077
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0085 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.1288 0.4683 0.4683
Schistosoma mansoni growth factor receptor-bound protein 0.0495 0.1596 0.1596
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0085 0 0.5
Echinococcus granulosus growth factor receptor bound protein 2 0.0495 0.1596 0.1596
Trichomonas vaginalis pten, drome, putative 0.0085 0 0.5
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0105 0.0077 0.0077
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0105 0.0077 0.0077
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0085 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 33.7 % Inhibitory activity against protein phosphatase (PP2A) at 1 uM using fluorescein diphosphate ChEMBL. 12657259
Inhibition (binding) = 40.1 % Inhibition of protein phosphatase (PP2A) at 10 uM using fluorescein diphosphate ChEMBL. 12657259
Inhibition (binding) = 49.4 % Inhibition of protein phosphatase (PP2A) at 100 uM ChEMBL. 12657259
Inhibition (binding) = 63.2 % Inhibition of protein phosphatase (PP2A) at 250 uM ChEMBL. 12657259

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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