Detailed information for compound 505848

Basic information

Technical information
  • TDR Targets ID: 505848
  • Name: 3-[(4-fluorophenyl)methyl]-10-methylidene-7,8 ,12,13-tetraoxaspiro[5.7]tridecane
  • MW: 308.345 | Formula: C17H21FO4
  • H donors: 0 H acceptors: 0 LogP: 3.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C1COOC2(OOC1)CCC(CC2)Cc1ccc(cc1)F
  • InChi: 1S/C17H21FO4/c1-13-11-19-21-17(22-20-12-13)8-6-15(7-9-17)10-14-2-4-16(18)5-3-14/h2-5,15H,1,6-12H2
  • InChiKey: ZZWRBKRDYJXXNX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(4-fluorophenyl)methyl]-10-methylene-7,8,12,13-tetraoxaspiro[5.7]tridecane
  • 3-(4-fluorobenzyl)-10-methylene-7,8,12,13-tetraoxaspiro[5.7]tridecane

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) hypothetical protein 0.00867182 0.00832398 0.0331443
Trichomonas vaginalis mannosyltransferase 1, putative 0.2403 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0171603 0.0446657 0.149666
Trichomonas vaginalis conserved hypothetical protein 0.2403 1 1
Brugia malayi ADAM-TS Spacer 1 family protein 0.0260226 0.0826083 0.305924
Trichomonas vaginalis conserved hypothetical protein 0.2403 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Loa Loa (eye worm) hypothetical protein 0.0653878 0.251143 1
Trichomonas vaginalis conserved hypothetical protein 0.2403 1 1
Loa Loa (eye worm) MIR domain-containing protein 0.0653878 0.251143 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0266838 0.0854392 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0150715 0.0357232 0.142242
Trichomonas vaginalis mannosyltransferase, putative 0.0499007 0.184838 0.128198
Trichomonas vaginalis conserved hypothetical protein 0.0279982 0.0910666 0.0279113
Trichomonas vaginalis conserved hypothetical protein 0.2403 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Trichomonas vaginalis mannosyltransferase 1, putative 0.0499007 0.184838 0.128198
Schistosoma mansoni ryanodine receptor related 0.0653878 0.251143 1
Trichomonas vaginalis conserved hypothetical protein 0.2403 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Brugia malayi ADAMTS-like protease 0.00909268 0.0101258 0.00742043
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0171603 0.0446657 0.149666
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0266838 0.0854392 1
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Echinococcus granulosus ryanodine receptor 44f 0.0653878 0.251143 1
Echinococcus multilocularis stromal cell derived factor 2 0.0653878 0.251143 1
Mycobacterium leprae Conserved membrane protein 0.0499007 0.184838 1
Trichomonas vaginalis conserved hypothetical protein 0.2403 1 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0266838 0.0854392 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.2403 1 1
Echinococcus granulosus stromal cell derived factor 2 0.0653878 0.251143 1
Trichomonas vaginalis hypothetical protein 0.0266838 0.0854392 0.0218929
Loa Loa (eye worm) hypothetical protein 0.0653878 0.251143 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0266838 0.0854392 0.5
Brugia malayi angiogenesis inhibito 0.00909268 0.0101258 0.00742043
Loa Loa (eye worm) hypothetical protein 0.0260226 0.0826083 0.328929
Trichomonas vaginalis mannosyltransferase 1, putative 0.0499007 0.184838 0.128198
Trichomonas vaginalis mannosyltransferase 1, putative 0.2403 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0171603 0.0446657 0.149666
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0171603 0.0446657 0.149666
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0150715 0.0357232 0.112838
Trichomonas vaginalis mannosyltransferase 1, putative 0.0653878 0.251143 0.199111
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0150715 0.0357232 0.112838
Echinococcus multilocularis ryanodine receptor 44f 0.0653878 0.251143 1
Trichomonas vaginalis conserved hypothetical protein 0.0279982 0.0910666 0.0279113
Loa Loa (eye worm) hypothetical protein 0.0653878 0.251143 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0653878 0.251143 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0266838 0.0854392 0.5
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0110441 0.0184804 0.0418271
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0150715 0.0357232 0.112838
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0653878 0.251143 1
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0653878 0.251143 1
Brugia malayi MIR domain containing protein 0.0653878 0.251143 1
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0110441 0.0184804 0.0418271
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0266838 0.0854392 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Mycobacterium ulcerans hypothetical protein 0.0499007 0.184838 1
Trichomonas vaginalis conserved hypothetical protein 0.2403 1 1
Loa Loa (eye worm) hypothetical protein 0.0171603 0.0446657 0.177849
Trichomonas vaginalis mannosyltransferase 1, putative 0.0499007 0.184838 0.128198
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0171603 0.0446657 0.5
Trichomonas vaginalis mannosyltransferase 1, putative 0.0499007 0.184838 0.128198
Brugia malayi cation channel family protein 0.0653878 0.251143 1
Onchocerca volvulus 0.0653878 0.251143 1
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0110441 0.0184804 0.0418271
Trichomonas vaginalis conserved hypothetical protein 0.0499007 0.184838 0.128198
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0171603 0.0446657 0.149666
Entamoeba histolytica MIR domain protein 0.0653878 0.251143 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 43.4 nM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 18243702
IC50 (functional) = 43.4 nM Antimalarial activity against Plasmodium falciparum 3D7 ChEMBL. 18243702
LogP = 4.2 Partition coefficient, log P of the compound ChEMBL. 18243702

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18243702

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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