Detailed information for compound 43670

Basic information

Technical information
  • TDR Targets ID: 43670
  • Name: 4-[[(5S,5aS,8aS,9R)-8a-fluoro-9-(4-hydroxy-3, 5-dimethoxyphenyl)-8-oxo-5,5a,6,9-tetrahydro- [2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amin o]benzonitrile
  • MW: 518.49 | Formula: C28H23FN2O7
  • H donors: 2 H acceptors: 3 LogP: 4.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1O)OC)[C@@H]1c2cc3OCOc3cc2[C@H]([C@@H]2[C@]1(F)C(=O)OC2)Nc1ccc(cc1)C#N
  • InChi: 1S/C28H23FN2O7/c1-34-22-7-15(8-23(35-2)26(22)32)24-17-9-20-21(38-13-37-20)10-18(17)25(19-12-36-27(33)28(19,24)29)31-16-5-3-14(11-30)4-6-16/h3-10,19,24-25,31-32H,12-13H2,1-2H3/t19-,24-,25-,28-/m1/s1
  • InChiKey: YHXHZANZXGQXBO-BESFBVRISA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[(5S,5aS,8aS,9R)-8a-fluoro-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5,5a,6,9-tetrahydroisobenzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzonitrile
  • 4-[[(5S,5aS,8aS,9R)-8a-fluoro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,9-tetrahydroisobenzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzonitrile
  • 4-[[(5S,5aS,8aS,9R)-8a-fluoro-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5,5a,6,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzenecarbonitrile
  • 4-[[(5S,5aS,8aS,9R)-8a-fluoro-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-keto-5,5a,6,9-tetrahydroisobenzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzonitrile
  • 4-[[(5S,5aS,8aS,9R)-8a-fluoro-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5,5a,6,9-tetrahydroisobenzofurano[5,6-f][1,3]benzodioxol-5-yl]amino]benzonitrile
  • 4-[[(5S,5aS,8aS,9R)-8a-fluoro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,9-tetrahydroisobenzofurano[5,6-f][1,3]benzodioxol-5-yl]amino]benzonitrile
  • 4-[[(5S,5aS,8aS,9R)-8a-fluoro-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-keto-5,5a,6,9-tetrahydroisobenzofurano[5,6-f][1,3]benzodioxol-5-yl]amino]benzonitrile
  • 4-.beta.-(p-Cyanoanilino)-4'-O-demethyl-2-fluoropodophyl-lotoxin
  • AIDS-187635
  • AIDS187635

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
Leishmania major modification methylase-like protein 0.0082 0.0362 0.5
Echinococcus granulosus histone h3 methyltransferase 0.0126 0.1172 0.2825
Echinococcus multilocularis histone h3 methyltransferase 0.0126 0.1172 1
Schistosoma mansoni histone J3 methyltransferase 0.0126 0.1172 1
Onchocerca volvulus 0.0079 0.0299 1
Schistosoma mansoni cpg binding protein 0.0068 0.0111 0.0947
Echinococcus granulosus cpg binding protein 0.0068 0.0111 0.0268
Echinococcus multilocularis disco interacting protein 2 0.0079 0.0299 0.2549
Schistosoma mansoni cpg binding protein 0.0068 0.0111 0.0947
Toxoplasma gondii hypothetical protein 0.0173 0.2024 1
Echinococcus multilocularis cpg binding protein 0.0068 0.0111 0.0947
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0082 0.0362 0.5
Brugia malayi Disco-interacting protein 2 homolog 0.0079 0.0299 0.0299
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0082 0.0362 1
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0082 0.0362 0.3088
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0082 0.0362 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0068 0.0111 0.0111
Brugia malayi CXXC zinc finger family protein 0.0068 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.0126 0.1172 0.1172
Loa Loa (eye worm) hypothetical protein 0.0079 0.0299 0.0299
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0126 0.1172 0.1172
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0173 0.2024 1
Echinococcus granulosus probable protein arginine n-methyltransferase 0.0289 0.4148 1
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0082 0.0362 0.1788
Loa Loa (eye worm) hypothetical protein 0.0608 1 1
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0079 0.0299 0.2549
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0608 1 1
Echinococcus granulosus disco interacting protein 2 0.0079 0.0299 0.072
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0082 0.0362 0.1788
Echinococcus granulosus DNA methyltransferase 2, putative 0.0082 0.0362 0.0872
Toxoplasma gondii DNA methyltransferase 2, putative 0.0082 0.0362 0.1788
Schistosoma mansoni cpg binding protein 0.0068 0.0111 0.0947
Loa Loa (eye worm) hypothetical protein 0.0608 1 1
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0082 0.0362 0.3088

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 8.43 uM Inhibitory activity against HEL cells ChEMBL. 11311065
ED50 (functional) = 8.43 uM Inhibitory activity against HEL cells ChEMBL. 11311065
ID50 (functional) = 0.76 uM Inhibitory activity against human cytomegalovirus (HCMV) ChEMBL. 11311065
ID90 (functional) = 4.29 uM Inhibitory activity against human cytomegalovirus (HCMV) ChEMBL. 11311065
Inhibition (functional) = 4.2 % % inhibition against KB cells(nasopharyngeal carcinoma) at 0.4 microg/mL ChEMBL. 11311065
Inhibition (functional) = 5 % % inhibition against KB cells(nasopharyngeal carcinoma) at 0.04 microg/mL ChEMBL. 11311065
Inhibition (functional) = 7.7 % % inhibition against MCF-7 cells (breast cancer) at 0.04 microg/mL ChEMBL. 11311065
Inhibition (functional) = 7.7 % % inhibition against MCF-7 cells (breast cancer) at 0.04 microg/mL ChEMBL. 11311065
Inhibition (functional) = 7.9 % % inhibition against CAKI-1 cells(renal carcinoma) at 0.04 microg/mL. ChEMBL. 11311065
Inhibition (functional) = 7.9 % % inhibition against CAKI-1 cells(renal carcinoma) at 0.04 microg/mL. ChEMBL. 11311065
Inhibition (functional) = 8.2 % % inhibition against MCF-7 cells (breast cancer) at 0.4 microg/mL ChEMBL. 11311065
Inhibition (functional) = 8.2 % % inhibition against MCF-7 cells (breast cancer) at 0.4 microg/mL ChEMBL. 11311065
Inhibition (functional) = 9.5 % % inhibition against CAKI-1 cells(renal carcinoma) at 0.4 microg/mL. ChEMBL. 11311065
Inhibition (functional) = 9.5 % % inhibition against CAKI-1 cells(renal carcinoma) at 0.4 microg/mL. ChEMBL. 11311065
Inhibition (functional) = 11.1 % % inhibition against A549 cells (lung cancer) at 0.04 microg/mL ChEMBL. 11311065
Inhibition (functional) = 11.1 % % inhibition against A549 cells (lung cancer) at 0.04 microg/mL ChEMBL. 11311065
Inhibition (functional) = 11.9 % % inhibition against A549 cells (lung cancer) at 0.4 microg/mL ChEMBL. 11311065
Inhibition (functional) = 11.9 % % inhibition against A549 cells (lung cancer) at 0.4 microg/mL ChEMBL. 11311065
Inhibition (functional) = 28.4 % % inhibition against CAKI-1 cells(renal carcinoma) at 4 microg/mL. ChEMBL. 11311065
Inhibition (functional) = 28.4 % % inhibition against CAKI-1 cells(renal carcinoma) at 4 microg/mL. ChEMBL. 11311065
Inhibition (functional) = 30.5 % % inhibition against KB cells(nasopharyngeal carcinoma) at 4 microg/mL ChEMBL. 11311065
Inhibition (functional) = 45.8 % % inhibition against MCF-7 cells (breast cancer) at 4 microg/mL ChEMBL. 11311065
Inhibition (functional) = 45.8 % % inhibition against MCF-7 cells (breast cancer) at 4 microg/mL ChEMBL. 11311065
Inhibition (functional) = 52.5 % % inhibition against A549 cells (lung cancer) at 4 microg/mL ChEMBL. 11311065
Inhibition (functional) = 52.5 % % inhibition against A549 cells (lung cancer) at 4 microg/mL ChEMBL. 11311065
SI (functional) = 11.1 Selectivity index (ED50/ID50) value of the compound ChEMBL. 11311065

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.