Detailed information for compound 352902

Basic information

Technical information
  • TDR Targets ID: 352902
  • Name: 1-[(2S,3S,4R)-3,4-bis(hydroxymethyl)thietan-2 -yl]pyrimidine-2,4-dione
  • MW: 244.268 | Formula: C9H12N2O4S
  • H donors: 3 H acceptors: 4 LogP: -1.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1[C@H](S[C@H]1CO)n1ccc(=O)[nH]c1=O
  • InChi: 1S/C9H12N2O4S/c12-3-5-6(4-13)16-8(5)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6-,8-/m0/s1
  • InChiKey: ATLLJJAWPPJCMR-HAFWLYHUSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(2S,3S,4R)-3,4-bis(hydroxymethyl)-2-thietanyl]pyrimidine-2,4-dione
  • 1-[(2S,3S,4R)-3,4-dimethylolthietan-2-yl]pyrimidine-2,4-quinone
  • 2,4(1H,3H)-Pyrimidinedione, 1-[(2S,3S,4R)-3,4-bis(hydroxymethyl)-2-thietanyl]-
  • AIDS-350574
  • AIDS350574

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) CMGC/CDK/CDC2 protein kinase 0.0093 0.1111 0.1111
Loa Loa (eye worm) hypothetical protein 0.0189 0.3003 0.3003
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0093 0.1111 0.1111
Loa Loa (eye worm) hypothetical protein 0.0053 0.0331 0.0331
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0093 0.1111 0.5
Entamoeba histolytica protein kinase, putative 0.0191 0.3041 1
Entamoeba histolytica hypothetical protein 0.0191 0.3041 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0191 0.3041 0.3041
Brugia malayi hypothetical protein 0.0131 0.1854 0.4199
Plasmodium falciparum protein kinase 5 0.0093 0.1111 0.5
Brugia malayi Protein kinase domain containing protein 0.0191 0.3041 0.6889
Loa Loa (eye worm) hypothetical protein 0.0131 0.1854 0.1854
Entamoeba histolytica protein kinase, putative 0.0191 0.3041 1
Entamoeba histolytica protein kinase domain containing protein 0.0191 0.3041 1
Brugia malayi Protein kinase domain containing protein 0.0093 0.1111 0.2517
Plasmodium vivax protein kinase Crk2 0.0093 0.1111 0.5
Brugia malayi hypothetical protein 0.0261 0.4415 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.4415 0.4415
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0546 1 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0191 0.3041 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0191 0.3041 1
Schistosoma mansoni serine/threonine protein kinase 0.0191 0.3041 0.3041
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0191 0.3041 1
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.1111 0.1111
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0093 0.1111 0.1111
Echinococcus multilocularis dual specificity 0.0191 0.3041 0.2171
Loa Loa (eye worm) hypothetical protein 0.0261 0.4415 0.4415
Trichomonas vaginalis CMGC family protein kinase 0.0093 0.1111 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0331 0.0749
Trichomonas vaginalis CMGC family protein kinase 0.0093 0.1111 0.5
Echinococcus granulosus dual specificity 0.0191 0.3041 0.2171
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0331 0.0331
Onchocerca volvulus Huntingtin homolog 0.0131 0.1854 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0191 0.3041 1
Loa Loa (eye worm) hypothetical protein 0.0546 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0093 0.1111 0.5
Giardia lamblia Kinase, CMGC CDK 0.0093 0.1111 0.5
Loa Loa (eye worm) hypothetical protein 0.0189 0.3003 0.3003
Loa Loa (eye worm) hypothetical protein 0.0131 0.1854 0.1854
Giardia lamblia Kinase, CMGC CDK 0.0093 0.1111 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0331 0.0749
Loa Loa (eye worm) hypothetical protein 0.0091 0.1073 0.1073
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.1111 0.1111
Onchocerca volvulus Huntingtin homolog 0.0131 0.1854 0.5
Brugia malayi cell division control protein 2 homolog 0.0093 0.1111 0.2517
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0546 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 100 uM Antiviral activity against HIV1 in human PBMC ChEMBL. 16509580
EC90 (functional) > 100 uM Antiviral activity against HIV1 in human PBMC ChEMBL. 16509580
IC50 (functional) > 100 uM Cytotoxicity against human PBMC ChEMBL. 16509580
IC50 (functional) > 100 uM Cytotoxicity against human CEM cells ChEMBL. 16509580
IC50 (functional) > 100 uM Cytotoxicity against Vero cells ChEMBL. 16509580
IC50 (functional) > 100 uM Cytotoxicity against human PBMC ChEMBL. 16509580
IC50 (functional) > 100 uM Cytotoxicity against human CEM cells ChEMBL. 16509580

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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