Detailed information for compound 44699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.376 | Formula: C19H23F3O8
  • H donors: 2 H acceptors: 4 LogP: 2.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(C(=O)O)CC1=C(O[C@H]2C34C1CC[C@@H](C4CC[C@@](OO3)(O2)C)C)C(F)(F)F
  • InChi: 1S/C19H23F3O8/c1-8-3-4-12-9(7-10(14(23)24)15(25)26)13(19(20,21)22)27-16-18(12)11(8)5-6-17(2,28-16)29-30-18/h8,10-12,16H,3-7H2,1-2H3,(H,23,24)(H,25,26)/t8-,11?,12?,16-,17-,18?/m1/s1
  • InChiKey: QVMXNQVTTGGKEE-UIVWMPEDSA-N  

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
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.0227 0.0227
Brugia malayi Protein kinase domain containing protein 0.0104 0.0227 1
Schistosoma mansoni sphingosine kinase A B 0.1536 1 1
Mycobacterium ulcerans hypothetical protein 0.1536 1 1
Onchocerca volvulus 0.0178 0.0733 0.5
Echinococcus granulosus dual specificity 0.0104 0.0227 0.0227
Plasmodium vivax serine/threonine kinase-1, putative 0.0071 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0175 0.0712 0.972
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0175 0.0712 0.972
Trichomonas vaginalis CMGC family protein kinase 0.0071 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.022 0.022
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0104 0.0227 0.3101
Schistosoma mansoni 6-phosphofructokinase 0.0178 0.0733 0.0733
Echinococcus multilocularis sphingosine kinase 1 0.1536 1 1
Entamoeba histolytica hypothetical protein, conserved 0.1536 1 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.0712 0.0712
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0076 0.0037 0.0503
Giardia lamblia Hypothetical protein 0.0105 0.0235 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0178 0.0733 0.0733
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0178 0.0733 1
Schistosoma mansoni sphingoid long chain base kinase 0.1536 1 1
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0178 0.0733 0.0733
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0076 0.0037 0.0503
Mycobacterium tuberculosis Conserved protein 0.1536 1 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0076 0.0037 0.0503
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0178 0.0733 1
Loa Loa (eye worm) hypothetical protein 0.1536 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0105 0.0235 0.0008
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0175 0.0712 0.972
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0071 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0175 0.0712 0.972
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0178 0.0733 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0076 0.0037 0.0503
Echinococcus multilocularis dual specificity 0.0104 0.0227 0.0227
Loa Loa (eye worm) hypothetical protein 0.0102 0.0215 0.0215
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0104 0.0227 0.3101
Giardia lamblia Hypothetical protein 0.0105 0.0235 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0104 0.0227 0.3101
Plasmodium falciparum protein serine/threonine kinase-1 0.0071 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.022 0.022
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0178 0.0733 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0104 0.0227 0.0227
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0104 0.0227 0.3101
Loa Loa (eye worm) hypothetical protein 0.0178 0.0733 0.0733

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1000 nM In vitro inhibitory concentration on chloroquine resistant Plasmodium falciparum W2 strain ChEMBL. 14998331

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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