Detailed information for compound 2022620

Basic information

Technical information
  • TDR Targets ID: 2022620
  • Name: 5-decanoyl-6-hydroxy-2,2-dimethyl-1,3-dioxin- 4-one
  • MW: 298.375 | Formula: C16H26O5
  • H donors: 1 H acceptors: 3 LogP: 5.19 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCC(=O)C1=C(O)OC(OC1=O)(C)C
  • InChi: 1S/C16H26O5/c1-4-5-6-7-8-9-10-11-12(17)13-14(18)20-16(2,3)21-15(13)19/h18H,4-11H2,1-3H3
  • InChiKey: AVGQGZSRENFMLT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-hydroxy-2,2-dimethyl-5-(1-oxodecyl)-1,3-dioxin-4-one
  • 5-capryl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

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 protein tyrosine phosphatase non-receptor type nt1 0.0423 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.4521 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 1 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.0183 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0183 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.0183 0.0081
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.4521 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.4521 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0148 0.0148
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.4521 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.4521 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.0183 0.0081
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.4521 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0148 0.0148
Leishmania major hypothetical protein, conserved 0.007 0.0183 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.4521 0.4439
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.4521 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.4521 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.4521 0.4521
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.4521 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.2588 0.5
Onchocerca volvulus 0.0226 0.4521 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0183 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.4521 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 28.7 uM Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis ChEMBL. 25938987
IC50 (binding) > 100 uM Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis ChEMBL. 25938987
IC50 (binding) > 100 uM Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis ChEMBL. 25938987

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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