Detailed information for compound 1015945

Basic information

Technical information
  • TDR Targets ID: 1015945
  • Name: AIDS-446189
  • MW: 386.438 | Formula: C22H26O6
  • H donors: 1 H acceptors: 1 LogP: 4.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)c(OC)cc2c1c1c(C[C@@H]([C@@H](C2)C)C)cc2c(c1O)OCO2
  • InChi: 1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1
  • InChiKey: PDDXWOMYBJCSQB-NWDGAFQWSA-N  

Network

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Synonyms

  • AIDS446189
  • Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-13-ol, 5,6,7,8-tetrahydro-1,2,3-trimethoxy-6,7-dimethyl-, (6R,7S)-
  • (+)-Gomisin M2

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 Nuclear hormone receptor family member nhr-40 0.0153 0.0816 0.0801
Brugia malayi Nuclear hormone receptor-like 1 0.0113 0.0531 0.0515
Brugia malayi nuclear receptor RXR 0.0113 0.0531 0.0515
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0153 0.0816 0.0801
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0157 0.014
Schistosoma mansoni thyroid hormone receptor 0.0153 0.0816 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0153 0.0816 0.0801
Loa Loa (eye worm) steroid hormone receptor 0.0153 0.0816 0.0801
Echinococcus multilocularis thyroid hormone receptor alpha 0.0153 0.0816 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0153 0.0816 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0153 0.0816 0.0801
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0153 0.0816 1
Leishmania major DNA polymerase eta, putative 0.0054 0.0114 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0113 0.0531 0.6428
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0153 0.0816 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0153 0.0816 0.0801
Schistosoma mansoni RAR-like nuclear receptor 0.0153 0.0816 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0153 0.0816 0.0801
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0272 0.3194
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0153 0.0816 0.0801
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0751 0.0735
Loa Loa (eye worm) hypothetical protein 0.1452 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0272 0.3194
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0153 0.0816 1
Schistosoma mansoni DNA polymerase eta 0.0054 0.0114 0.1211
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0153 0.0816 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0272 0.3194
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0153 0.0816 0.0801
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0157 0.014
Schistosoma mansoni coup transcription factor 0.0153 0.0816 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0153 0.0816 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0157 0.014
Onchocerca volvulus Bile acid receptor homolog 0.1452 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0272 0.0256
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0153 0.0816 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0153 0.0816 1
Brugia malayi Nuclear hormone receptor-like 1 0.0113 0.0531 0.0515
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0153 0.0816 0.0801
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0272 0.3194
Loa Loa (eye worm) hypothetical protein 0.0054 0.0114 0.0097
Loa Loa (eye worm) hypothetical protein 0.0153 0.0816 0.0801
Loa Loa (eye worm) hypothetical protein 0.0113 0.0531 0.0515
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0113 0.0531 0.6428
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0153 0.0816 0.0801
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.0114 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.0816 0.0801
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0153 0.0816 0.0801
Schistosoma mansoni thyroid hormone receptor 0.0153 0.0816 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0272 0.3194
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.0114 1
Brugia malayi RNA binding protein 0.0076 0.0272 0.0256
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0153 0.0816 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0153 0.0816 0.0801
Loa Loa (eye worm) hypothetical protein 0.0153 0.0816 0.0801
Brugia malayi steroid hormone receptor 0.0153 0.0816 0.0801
Loa Loa (eye worm) hypothetical protein 0.006 0.0157 0.014
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0153 0.0816 1
Brugia malayi hypothetical protein 0.0113 0.0531 0.0515
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0153 0.0816 0.0801
Brugia malayi TAR-binding protein 0.0076 0.0272 0.0256
Schistosoma mansoni hypothetical protein 0.0041 0.0022 0.0068
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0153 0.0816 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0531 0.0515
Loa Loa (eye worm) hypothetical protein 0.0153 0.0816 0.0801
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0153 0.0816 0.0801
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0153 0.0816 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0153 0.0816 0.0801
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0153 0.0816 0.0801
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0272 0.0256
Loa Loa (eye worm) hypothetical protein 0.0041 0.0022 0.0005
Loa Loa (eye worm) hypothetical protein 0.0153 0.0816 0.0801
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0153 0.0816 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0153 0.0816 0.0801
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0113 0.0531 0.6428
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0272 0.0256
Loa Loa (eye worm) hypothetical protein 0.0113 0.0531 0.0515
Echinococcus multilocularis ecdysone induced protein 78C 0.0153 0.0816 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0153 0.0816 0.0801
Echinococcus multilocularis dna polymerase eta 0.0054 0.0114 0.1211
Brugia malayi nuclear receptor NHR-88 0.0153 0.0816 0.0801
Echinococcus multilocularis FTZ F1 alpha 0.0153 0.0816 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0272 0.3194
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0153 0.0816 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0153 0.0816 1
Brugia malayi hypothetical protein 0.0113 0.0531 0.0515
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0113 0.0531 0.0515
Brugia malayi Steroid receptor seven-up type 2 0.0153 0.0816 0.0801
Loa Loa (eye worm) hypothetical protein 0.0113 0.0531 0.0515
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0153 0.0816 1
Echinococcus granulosus ecdysone induced protein 78C 0.0153 0.0816 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0022 0.0005
Loa Loa (eye worm) hypothetical protein 0.0153 0.0816 0.0801
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0113 0.0531 0.6428
Brugia malayi MH2 domain containing protein 0.0144 0.0751 0.0735
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0153 0.0816 1
Echinococcus granulosus dna polymerase eta 0.0054 0.0114 0.1211
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0751 0.0735
Loa Loa (eye worm) hypothetical protein 0.0113 0.0531 0.0515
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0153 0.0816 0.0801
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0153 0.0816 0.0801
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0153 0.0816 0.0801
Schistosoma mansoni nuclear hormone receptor 0.0153 0.0816 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0153 0.0816 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.0816 0.0801
Echinococcus granulosus tar DNA binding protein 0.0076 0.0272 0.3194
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.0114 0.0097
Echinococcus granulosus FTZ F1 alpha 0.0153 0.0816 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0153 0.0816 0.0801
Onchocerca volvulus 0.0153 0.0816 0.0801
Loa Loa (eye worm) RNA binding protein 0.0076 0.0272 0.0256
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0153 0.0816 1
Schistosoma mansoni retinoic acid receptor RXR 0.0153 0.0816 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0153 0.0816 1
Brugia malayi Nuclear hormone receptor-like 1 0.0153 0.0816 0.0801
Brugia malayi nuclear hormone receptor 0.0153 0.0816 0.0801
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0153 0.0816 0.0801

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 47.1 uM Cytotoxicity against human H9 cells after 4 days ChEMBL. 17190445

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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