Detailed information for compound 902223

Basic information

Technical information
  • TDR Targets ID: 902223
  • Name: 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimeth yl-6-[[4-(2-methylpropoxy)phenyl]methoxy]-3a, 5,6,6a-tetrahydrofuro[4,5-d][1,3]dioxole
  • MW: 422.512 | Formula: C23H34O7
  • H donors: 0 H acceptors: 0 LogP: 3.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(COc1ccc(cc1)COC1C2OC(OC2OC1C1COC(O1)(C)C)(C)C)C
  • InChi: 1S/C23H34O7/c1-14(2)11-24-16-9-7-15(8-10-16)12-25-19-18(17-13-26-22(3,4)28-17)27-21-20(19)29-23(5,6)30-21/h7-10,14,17-21H,11-13H2,1-6H3
  • InChiKey: HEBXIQDRIXAYPX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-isobutoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dioxole
  • 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-(4-isobutoxybenzyl)oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dioxole

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
Echinococcus granulosus ecdysone induced protein 78C 0.00505231 0.608757 0.608757
Brugia malayi Nuclear hormone receptor family member nhr-14 0.00505231 0.608757 0.608757
Trypanosoma brucei thymidylate kinase, putative 0.00658401 1 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.00658401 1 0.5
Loa Loa (eye worm) hypothetical protein 0.00505231 0.608757 0.608757
Schistosoma mansoni steroid hormone receptor ad4bp 0.00505231 0.608757 0.608757
Trichomonas vaginalis thymidylate kinase, putative 0.00658401 1 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.00505231 0.608757 0.608757
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.00505231 0.608757 0.608757
Echinococcus multilocularis thymidylate kinase 0.00658401 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.00505231 0.608757 0.608757
Treponema pallidum thymidylate kinase (tmk) 0.00658401 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.00505231 0.608757 0.608757
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.00505231 0.608757 0.608757
Echinococcus multilocularis ecdysone induced protein 78C 0.00505231 0.608757 0.608757
Entamoeba histolytica Thymidylate kinase, putative 0.00658401 1 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.00505231 0.608757 0.608757
Echinococcus multilocularis FTZ F1 alpha 0.00505231 0.608757 0.608757
Brugia malayi Nuclear hormone receptor family member nhr-31 0.00505231 0.608757 0.608757
Mycobacterium ulcerans thymidylate kinase 0.00658401 1 0.5
Loa Loa (eye worm) hypothetical protein 0.00505231 0.608757 0.608757
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.00658401 1 0.5
Brugia malayi steroid hormone receptor 0.00505231 0.608757 0.608757
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00505231 0.608757 0.608757
Loa Loa (eye worm) hypothetical protein 0.00505231 0.608757 0.608757
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.00505231 0.608757 0.608757
Brugia malayi nuclear receptor NHR-88 0.00505231 0.608757 0.608757
Loa Loa (eye worm) hypothetical protein 0.00505231 0.608757 0.608757
Brugia malayi Nuclear hormone receptor family member nhr-3 0.00505231 0.608757 0.608757
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00505231 0.608757 0.608757
Trypanosoma brucei thymidylate kinase, putative 0.00658401 1 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.00505231 0.608757 0.608757
Schistosoma mansoni retinoic acid receptor RXR 0.00505231 0.608757 0.608757
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.00505231 0.608757 0.608757
Loa Loa (eye worm) hypothetical protein 0.00505231 0.608757 0.608757
Schistosoma mansoni thyroid hormone receptor 0.00505231 0.608757 0.608757
Brugia malayi Nuclear hormone receptor family member nhr-1 0.00505231 0.608757 0.608757
Leishmania major thymidylate kinase-like protein 0.00658401 1 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00505231 0.608757 0.608757
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00505231 0.608757 0.608757
Loa Loa (eye worm) hypothetical protein 0.00505231 0.608757 0.608757
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.00505231 0.608757 0.608757
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.00658401 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.00505231 0.608757 0.608757
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00505231 0.608757 0.608757
Plasmodium falciparum thymidylate kinase 0.00658401 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00505231 0.608757 0.608757
Brugia malayi thymidylate kinase 0.00658401 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.00505231 0.608757 0.608757
Schistosoma mansoni thyroid hormone receptor 0.00505231 0.608757 0.608757
Schistosoma mansoni Tr4/Tr2 (homologue) 0.00505231 0.608757 0.608757
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00505231 0.608757 0.608757
Brugia malayi Nuclear hormone receptor family member nhr-40 0.00505231 0.608757 0.608757
Toxoplasma gondii thymidylate kinase 0.00658401 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.00505231 0.608757 0.608757
Schistosoma mansoni RAR-like nuclear receptor 0.00505231 0.608757 0.608757
Schistosoma mansoni nuclear hormone receptor 0.00505231 0.608757 0.608757
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.00505231 0.608757 0.608757
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.00505231 0.608757 0.608757
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00505231 0.608757 0.608757
Brugia malayi Steroid receptor seven-up type 2 0.00505231 0.608757 0.608757
Schistosoma mansoni thymidylate kinase 0.00658401 1 1
Echinococcus granulosus thymidylate kinase 0.00658401 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.00505231 0.608757 0.608757
Plasmodium vivax thymidylate kinase, putative 0.00658401 1 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.00658401 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.00505231 0.608757 0.608757
Onchocerca volvulus Putative thymidylate kinase 0.00658401 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00505231 0.608757 0.608757
Brugia malayi photoreceptor-specific nuclear receptor 0.00505231 0.608757 0.608757
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00505231 0.608757 0.608757
Echinococcus multilocularis thyroid hormone receptor alpha 0.00505231 0.608757 0.608757
Brugia malayi ecdysteroid receptor 0.00505231 0.608757 0.608757
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.00505231 0.608757 0.608757
Trypanosoma cruzi thymidylate kinase, putative 0.00658401 1 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.00505231 0.608757 0.608757
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.00505231 0.608757 0.608757
Brugia malayi Nuclear hormone receptor family member nhr-49 0.00505231 0.608757 0.608757
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.00505231 0.608757 0.608757
Brugia malayi nuclear hormone receptor 0.00505231 0.608757 0.608757
Schistosoma mansoni coup transcription factor 0.00505231 0.608757 0.608757
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.00505231 0.608757 0.608757
Giardia lamblia CDC8 0.00658401 1 0.5
Chlamydia trachomatis thymidylate kinase 0.00658401 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00505231 0.608757 0.608757
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.00505231 0.608757 0.608757
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.00505231 0.608757 0.608757
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.00658401 1 0.5
Schistosoma mansoni hypothetical protein 0.00658401 1 1
Loa Loa (eye worm) hypothetical protein 0.00505231 0.608757 0.608757
Loa Loa (eye worm) thymidylate kinase 0.00658401 1 1
Schistosoma mansoni thymidylate kinase 0.00658401 1 1
Loa Loa (eye worm) hypothetical protein 0.00505231 0.608757 0.608757

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 7.7879 uM ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) = 7.79 uM Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) = 15 uM Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye Saint Jude. 20485428
EC50 (functional) > 15 uM ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
Percent growth inhibition (functional) = 103.9 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye Saint Jude. 20485428
Percent growth inhibition (functional) = 107.6 % Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye Saint Jude. 20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20485428

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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