Detailed information for compound 59645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 734.894 | Formula: C37H67O12P
  • H donors: 4 H acceptors: 8 LogP: 3.65 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]([C@@H](C(C)C)OC(=O)CCCP(=O)(O)O)[C@@H](CC(=O)[C@H]([C@H](CC[C@H]([C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@H]([C@@H](O2)CC[C@@H](C(=O)C)C)C)C)O)C)O
  • InChi: 1S/C37H67O12P/c1-22(2)34(47-33(42)11-10-20-50(43,44)45)36(46-9)31(41)21-30(40)27(7)29(39)14-12-25(5)35-26(6)17-19-37(49-35)18-16-24(4)32(48-37)15-13-23(3)28(8)38/h22-27,29,31-32,34-36,39,41H,10-21H2,1-9H3,(H2,43,44,45)/t23-,24+,25+,26-,27-,29-,31+,32-,34+,35-,36-,37+/m0/s1
  • InChiKey: LYYUKDGGQDIULR-QMPWCTFMSA-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 phosphatidylinositol 3-kinase, putative 0.0341 0.2403 0.7694
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0404 0.2984 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0129 0.0465 0.0515
Onchocerca volvulus 0.0084 0.0048 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0307 0.2093 0.6464
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0404 0.2984 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0227 0.1356 0.4455
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0129 0.0465 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0404 0.2984 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0129 0.0465 0.042
Loa Loa (eye worm) hypothetical protein 0.0227 0.1356 0.3336
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0171 0.0848 0.2726
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0576 0.455 0.4715
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0404 0.2984 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0512 0.3969 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0084 0.0048 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1127 0.9596 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.039 0.2847 0.9457
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0404 0.2984 1
Entamoeba histolytica hypothetical protein 0.0341 0.2403 0.7694
Onchocerca volvulus Bile acid receptor homolog 0.0084 0.0048 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0227 0.1356 0.1315
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0244 0.1513 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0576 0.455 0.4524
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0404 0.2984 1
Schistosoma mansoni retinoic acid receptor RXR 0.1171 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0163 0.0775 0.123
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0227 0.1356 0.137
Loa Loa (eye worm) hypothetical protein 0.0178 0.0911 0.2201
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0084 0.0048 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0404 0.2984 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0307 0.2093 0.6464
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0576 0.455 0.4524
Loa Loa (eye worm) phosphatidylinositol 3 0.0114 0.0328 0.0716
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0129 0.0465 0.1422

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 150 uM Inhibition of protein phosphatase 1 (PP1) was determined by standard phosphorylase a inhibition assay ChEMBL. 12699763
IC50 (binding) = 300 uM Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay ChEMBL. 12699763
IC50 (binding) = 300 uM Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay ChEMBL. 12699763
Selectivity ratio (binding) = 2 Selectivity ratio for inhibition of Protein phosphatase 1 and Protein phosphatase 2A ChEMBL. 12699763

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.

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