Detailed information for compound 68098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.738 | Formula: C32H50O3
  • H donors: 1 H acceptors: 2 LogP: 8.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cc2ccc1[C@@H]1CC[C@@H]([C@@]1(C)CC/C=C(\CC[C@@H](C2)OC(=O)C)/C)[C@@H](CCCC(C)C)C
  • InChi: 1S/C32H50O3/c1-22(2)9-7-11-24(4)30-16-17-31-29-15-13-26(19-27(29)21-33)20-28(35-25(5)34)14-12-23(3)10-8-18-32(30,31)6/h10,13,15,19,22,24,28,30-31,33H,7-9,11-12,14,16-18,20-21H2,1-6H3/b23-10-/t24-,28+,30-,31+,32-/m1/s1
  • InChiKey: MAKGOTXYJQHSJB-CZFGXCISSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trypanosoma cruzi hypothetical protein, conserved 0.0548 0.32 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0109 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Giardia lamblia GTOR 0.0109 0.0271 0.5
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0109 0.0271 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0109 0.0271 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0109 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0223 0.8241
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0109 0.0271 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0109 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0223 0.8241
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0109 0.0271 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1567 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0109 0.0271 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0102 0.0223 0.8241
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0109 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Leishmania major hypothetical protein, conserved 0.0569 0.334 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0271 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0109 0.0271 0.5
Toxoplasma gondii hypothetical protein 0.0102 0.0223 0.8241
Loa Loa (eye worm) hypothetical protein 0.0102 0.0223 0.8241

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 30 uM Inhibitory concentration to human cell division cycle 25B (Cdc25B) ChEMBL. 15026048
IC50 (binding) > 30 uM Inhibitory concentration to human cell division cycle 25B (Cdc25B) ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein tyrosine phosphatase 1B ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein phosphatase 2A ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein tyrosine phosphatase alpha ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein tyrosine phosphatase 1B ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein phosphatase 2A ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein tyrosine phosphatase alpha ChEMBL. 15026048

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.