Detailed information for compound 1797921

Basic information

Technical information
  • TDR Targets ID: 1797921
  • Name: 3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl -6-(3-methylbutanoyl)dibenzofuran-4-yl]butan- 1-one
  • MW: 428.475 | Formula: C24H28O7
  • H donors: 4 H acceptors: 6 LogP: 5.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(=O)c1c(O)c(C)c(c2c1oc1c2c(O)c(c(c1C(=O)CC(C)C)O)C)O)C
  • InChi: 1S/C24H28O7/c1-9(2)7-13(25)15-19(27)11(5)21(29)17-18-22(30)12(6)20(28)16(14(26)8-10(3)4)24(18)31-23(15)17/h9-10,27-30H,7-8H2,1-6H3
  • InChiKey: DEUFHKWBUJBCRS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-dibenzofuranyl]butan-1-one
  • 3-methyl-1-(1,3,7,9-tetrahydroxy-6-isovaleryl-2,8-dimethyl-dibenzofuran-4-yl)butan-1-one
  • BSPBio_003245
  • Spectrum3_001613
  • DivK1c_006621
  • Spectrum2_001629
  • KBio2_001947
  • KBio2_004515
  • KBio2_007083
  • KBioSS_001947
  • Spectrum_001467
  • Spectrum5_000508
  • KBio3_002465
  • SpecPlus_000525
  • Spectrum4_001884
  • SPBio_001697
  • KBio1_001565
  • KBioGR_002412

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 CMGC family protein kinase 0.0047 0.9078 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.1572 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0046 0.8969 0.9855
Brugia malayi intracellular kinase 0.0047 0.9078 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0047 0.9078 0.8996
Brugia malayi Metabotropic glutamate receptor precursor. 0.0041 0.7467 0.7854
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0047 0.9078 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0037 0.6437 0.6481
Loa Loa (eye worm) hypothetical protein 0.0019 0.1572 0.0821
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732
Echinococcus multilocularis metabotropic glutamate receptor 5 0.005 1 1
Giardia lamblia Kinase, CMGC GSK 0.0047 0.9078 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0047 0.9078 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.1572 0.5
Entamoeba histolytica protein kinase, putative 0.0047 0.9078 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0047 0.9078 0.8906
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732
Brugia malayi hypothetical protein 0.0035 0.595 0.5832
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0047 0.9078 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.1572 0.1732
Entamoeba histolytica hypothetical protein 0.0035 0.595 0.5832
Giardia lamblia Kinase, CMGC GSK 0.0047 0.9078 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.1572 0.5
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0047 0.9078 0.8906
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.595 0.5194
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.1572 0.1732
Entamoeba histolytica hypothetical protein 0.0035 0.595 0.5832
Brugia malayi metabotropic glutamate receptor type 2 0.002 0.1849 0.0369
Entamoeba histolytica protein kinase domain containing protein 0.0047 0.9078 1
Echinococcus multilocularis protein kinase shaggy 0.0047 0.9078 0.8906
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0047 0.9078 1
Schistosoma mansoni hypothetical protein 0.0035 0.595 0.5832
Schistosoma mansoni metabotropic glutamate receptor 0.0034 0.5688 0.5484
Entamoeba histolytica hypothetical protein 0.0035 0.595 0.5832
Loa Loa (eye worm) glutamate receptor 0.0041 0.7467 0.7241
Onchocerca volvulus 0.0047 0.9078 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.9078 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.1572 0.1732
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.1572 0.0821
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.1572 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.595 0.5832
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.1572 0.1732
Echinococcus granulosus metabotropic glutamate receptor 2 0.0034 0.5688 0.4884
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732
Echinococcus granulosus protein kinase shaggy 0.0047 0.9078 0.8906
Schistosoma mansoni metabotropic glutamate receptor 0.002 0.1849 0.0369
Entamoeba histolytica protein kinase domain containing protein 0.0047 0.9078 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.595 0.5194
Trypanosoma brucei protein kinase, putative 0.0047 0.9078 1
Loa Loa (eye worm) hypothetical protein 0.005 1 1
Trypanosoma brucei unspecified product 0.0019 0.1572 0.1732
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0034 0.5688 0.4884
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0047 0.9078 0.8996
Plasmodium falciparum glycogen synthase kinase 3 0.0047 0.9078 0.5
Plasmodium vivax glycogen synthase kinase 3, putative 0.0047 0.9078 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.595 0.5832
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1572 0.1732

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 31.12415048 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 66.22716093 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415

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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