Detailed information for compound 119180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.407 | Formula: C19H26O4
  • H donors: 0 H acceptors: 0 LogP: 3.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1O[C@]2(C)OO[C@@]31CCCC[C@@H]3C[C@H]2Cc1ccccc1
  • InChi: 1S/C19H26O4/c1-18-16(12-14-8-4-3-5-9-14)13-15-10-6-7-11-19(15,23-22-18)17(20-2)21-18/h3-5,8-9,15-17H,6-7,10-13H2,1-2H3/t15-,16-,17+,18-,19+/m1/s1
  • InChiKey: RIEYSLAUMVQYDL-FQBWVUSXSA-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
Loa Loa (eye worm) TK/EGFR protein kinase 0.00441448 0.014184 0.204051
Loa Loa (eye worm) hypothetical protein 0.00357262 0.00816381 0.0904729
Trypanosoma brucei polynucleotide kinase 3'-phosphatase, putative 0.0103142 0.0563733 0.5
Plasmodium vivax phosphatase, putative 0.0103142 0.0563733 0.5
Trypanosoma cruzi polynucleotide kinase 3'-phosphatase, putative 0.0103142 0.0563733 0.5
Plasmodium falciparum bifunctional polynucleotide phosphatase/kinase 0.0103142 0.0563733 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.00329975 0.00621252 0.110203
Echinococcus multilocularis metabotropic glutamate receptor 5 0.00357262 0.00816381 0.144817
Echinococcus multilocularis insulin receptor 0.00970463 0.0520141 0.922672
Echinococcus multilocularis bifunctional polynucleotide 0.0103142 0.0563733 1
Echinococcus multilocularis epidermal growth factor receptor 0.00441448 0.014184 0.251609
Schistosoma mansoni tyrosine kinase 0.00970463 0.0520141 0.922672
Trypanosoma cruzi polynucleotide kinase 3'-phosphatase, putative 0.0103142 0.0563733 0.5
Schistosoma mansoni tyrosine kinase 0.00433617 0.013624 0.241675
Plasmodium falciparum phosphatase, putative 0.0103142 0.0563733 0.5
Schistosoma mansoni tyrosine kinase 0.00433617 0.013624 0.241675
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.00441448 0.014184 0.251609
Brugia malayi Protein kinase domain containing protein 0.00536846 0.0210059 0.356445
Loa Loa (eye worm) TK/INSR protein kinase 0.00970463 0.0520141 0.917758
Echinococcus granulosus epidermal growth factor receptor 0.00441448 0.014184 0.251609
Loa Loa (eye worm) hypothetical protein 0.00529015 0.0204459 0.322189
Mycobacterium tuberculosis Probable imidazole glycerol-phosphate dehydratase HisB 0.142271 1 0.5
Echinococcus granulosus epidermal growth factor receptor 0.00441448 0.014184 0.251609
Plasmodium vivax bifunctional polynucleotide phosphatase/kinase, putative 0.0103142 0.0563733 0.5
Schistosoma mansoni tyrosine kinase 0.00441448 0.014184 0.251609
Loa Loa (eye worm) hypothetical protein 0.0103142 0.0563733 1
Schistosoma mansoni tyrosine kinase 0.00970463 0.0520141 0.922672
Echinococcus granulosus bifunctional polynucleotide 0.0103142 0.0563733 1
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.142271 1 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.00290202 0.00336828 0.035506
Brugia malayi DNA 3'-phosphatase family protein 0.0103142 0.0563733 1
Onchocerca volvulus Bifunctional polynucleotide phosphatase\/kinase homolog 0.0103142 0.0563733 0.5
Schistosoma mansoni tyrosine kinase 0.00441448 0.014184 0.251609
Schistosoma mansoni polynucleotide kinase-3'-phosphatase 0.0103142 0.0563733 1
Echinococcus granulosus insulin receptor 0.00970463 0.0520141 0.922672
Schistosoma mansoni tyrosine kinase 0.00433617 0.013624 0.241675
Brugia malayi Furin-like cysteine rich region family protein 0.00441448 0.014184 0.232312
Schistosoma mansoni tyrosine kinase 0.00441448 0.014184 0.251609
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.00970463 0.0520141 0.922672
Brugia malayi Protein kinase domain containing protein 0.00970463 0.0520141 0.920678
Echinococcus granulosus metabotropic glutamate receptor 5 0.00357262 0.00816381 0.144817
Entamoeba histolytica polynucleotide kinase-3-phosphatase, putative 0.0103142 0.0563733 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0103142 0.0563733 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0103142 0.0563733 0.5
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.0704614 0.486488 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.00441448 0.014184 0.251609
Echinococcus granulosus insulin growth factor 1 receptor beta 0.00970463 0.0520141 0.922672

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 98 ng ml-1 In vitro inhibitory activity of the compoound against Chloroquine-sensitive P. falciparum (NF54), determined by measuring the incorporation of [3H]-hypoxanthine. ChEMBL. 7608890
IC50 (functional) = 98 ng ml-1 In vitro inhibitory activity of the compoound against Chloroquine-sensitive P. falciparum (NF54), determined by measuring the incorporation of [3H]-hypoxanthine. ChEMBL. 7608890

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 7608890

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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