Detailed information for compound 1591154

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 593.686 | Formula: C29H39NO10S
  • H donors: 4 H acceptors: 9 LogP: -0.08 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(CC(=O)O)(CC(=O)O)O.COCCCS(=O)(=O)c1ccc(cc1)c1ccc(cc1)CCN1CCC[C@H]1C
  • InChi: 1S/C23H31NO3S.C6H8O7/c1-19-5-3-15-24(19)16-14-20-6-8-21(9-7-20)22-10-12-23(13-11-22)28(25,26)18-4-17-27-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-13,19H,3-5,14-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-;/m1./s1
  • InChiKey: VKBJTEGIYYKTCH-FSRHSHDFSA-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
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0105 0.7243 0.7302
Plasmodium falciparum MO15-related protein kinase 0.0024 0 0.5
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0024 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0105 0.7243 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.7243 1
Echinococcus multilocularis dual specificity 0.0105 0.7243 0.7302
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0105 0.7243 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0105 0.7243 0.7243
Echinococcus granulosus serine:threonine protein kinase haspin 0.0134 0.9918 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0134 0.9918 1
Loa Loa (eye worm) haspin protein kinase 0.0134 0.9918 0.9918
Echinococcus granulosus dual specificity 0.0105 0.7243 0.7302
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0134 0.9918 1
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0105 0.7243 1
Echinococcus granulosus dual specificity 0.0105 0.7243 0.7302
Echinococcus granulosus dual specificity 0.0105 0.7243 0.7302
Brugia malayi GSG2 0.0134 0.9918 1
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.7243 1
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.7243 1
Entamoeba histolytica protein kinase, putative 0.0105 0.7243 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0134 0.9918 1
Echinococcus multilocularis dual specificity 0.0105 0.7243 0.7302
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.7243 1
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0105 0.7243 1
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.7243 1
Entamoeba histolytica protein kinase domain containing protein 0.0105 0.7243 1
Brugia malayi hypothetical protein 0.0134 0.9918 1
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0024 0 0.5
Loa Loa (eye worm) haspin protein kinase 0.0134 0.9918 0.9918
Giardia lamblia Kinase, CMGC DYRK 0.0105 0.7243 1
Schistosoma mansoni hypothetical protein 0.0134 0.9918 1
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.7243 1
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.7243 0.7302
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0134 0.9918 1
Echinococcus multilocularis dual specificity 0.0105 0.7243 0.7302

Activities

No activities found for this compound.

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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