Detailed information for compound 141484

Basic information

Technical information
  • TDR Targets ID: 141484
  • Name: 1-[(2R,5R)-5-(hydroxymethyl)-4-[(2R,5R)-2-(hy droxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1 -yl)oxolan-3-yl]disulfanyloxolan-2-yl]-5-meth ylpyrimidine-2,4-dione
  • MW: 514.572 | Formula: C20H26N4O8S2
  • H donors: 4 H acceptors: 6 LogP: -1.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H]1O[C@@H](C[C@@H]1SS[C@@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C20H26N4O8S2/c1-9-5-23(19(29)21-17(9)27)15-3-13(11(7-25)31-15)33-34-14-4-16(32-12(14)8-26)24-6-10(2)18(28)22-20(24)30/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,21,27,29)(H,22,28,30)/t11-,12-,13?,14?,15-,16-/m1/s1
  • InChiKey: PPQHJVKTCYCJMY-FECJCXHLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(2R,5R)-5-(hydroxymethyl)-4-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]disulfanyl-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
  • 1-[(2R,5R)-5-(hydroxymethyl)-4-[[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-3-tetrahydrofuranyl]disulfanyl]-2-tetrahydrofuranyl]-5-methylpyrimidine-2,4-dione
  • 1-[(2R,5R)-5-(hydroxymethyl)-4-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl]disulfanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
  • 1-[(2R,5R)-4-[(2R,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]disulfanyl-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone

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
Entamoeba histolytica thymidine kinase, putative 0.0301 0.3459 1
Echinococcus granulosus intermediate filament protein 0.0054 0.0353 0.0353
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0079 0.0659 0.0659
Trichomonas vaginalis thymidine kinase, putative 0.0301 0.3459 0.5
Echinococcus granulosus lamin 0.0054 0.0353 0.0353
Echinococcus multilocularis lamin 0.0054 0.0353 0.0353
Onchocerca volvulus 0.0054 0.0353 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0353 0.5358
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0036 0.055
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0079 0.0659 1
Trypanosoma cruzi thymidine kinase, putative 0.0301 0.3459 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0353 0.5358
Trypanosoma brucei thymidine kinase 0.0301 0.3459 1
Echinococcus granulosus lamin dm0 0.0054 0.0353 0.0353
Brugia malayi intermediate filament protein 0.0054 0.0353 0.5088
Leishmania major thymidine kinase, putative 0.0301 0.3459 1
Echinococcus multilocularis musashi 0.0054 0.0353 0.0353
Schistosoma mansoni microtubule-associated protein tau 0.0822 1 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0079 0.0659 0.0317
Trichomonas vaginalis thymidine kinase, putative 0.0301 0.3459 0.5
Echinococcus granulosus transcription factor Dp 1 0.0046 0.0243 0.0243
Onchocerca volvulus 0.0054 0.0353 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0079 0.0659 1
Giardia lamblia Thymidine kinase 0.0301 0.3459 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0353 0.5088
Echinococcus multilocularis lamin dm0 0.0054 0.0353 0.0353
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0079 0.0659 0.0659
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.0243 0.0243
Trypanosoma cruzi thymidine kinase, putative 0.0301 0.3459 1
Echinococcus multilocularis microtubule associated protein 2 0.0822 1 1
Trichomonas vaginalis thymidine kinase, putative 0.0301 0.3459 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0341 0.5168
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0353 0.5358

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) = 34 uM Cytotoxicity towards infected MT-4 cell line ChEMBL. 12801219
EC50 (functional) = 50 uM Effective concentration of the compound against cytopathicity of HIV-1 strain (HTLV IIIB) in CEM cell line ChEMBL. 12801219
EC50 (functional) = 60 uM Effective concentration of the compound against cytopathicity of HIV-2 strain (ROD) in CEM cell line ChEMBL. 12801219
ED50 (functional) = 16 uM Effective dose of the compound against HIV-1 strain (HTLV IIIB) in infected MT-4 cell line ChEMBL. 12801219
IC50 (functional) = 325 uM Antiproliferative activity was determined against human T-lymphocyte cells -Molt4/C8 ChEMBL. 12801219
IC50 (functional) > 390 uM Antiproliferative activity was determined against human T-lymphocyte cells-CEM ChEMBL. 12801219
IC50 (functional) > 390 uM Antiproliferative activity was determined against murine leukemia cells (L1210) ChEMBL. 12801219
IC50 (functional) > 390 uM Antiproliferative activity was determined against murine mammary carcinoma cells (FM3A) ChEMBL. 12801219
NA (functional) 0 Effective dose of the compound against HIV-1 strain (HTLV IIIB) in MT-4 cell line; Not active ChEMBL. 12801219

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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