Detailed information for compound 33931

Basic information

Technical information
  • TDR Targets ID: 33931
  • Name: [3-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxyme thyl)-3,6-dihydro-2H-pyran-6-yl]phosphonic ac id
  • MW: 303.208 | Formula: C10H14N3O6P
  • H donors: 4 H acceptors: 5 LogP: -3.31 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(C=CC1n1ccc(nc1=O)N)P(=O)(O)O
  • InChi: 1S/C10H14N3O6P/c11-8-3-4-13(10(15)12-8)6-1-2-9(20(16,17)18)19-7(6)5-14/h1-4,6-7,9,14H,5H2,(H2,11,12,15)(H2,16,17,18)
  • InChiKey: RIMWJMIMBQFXCD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]phosphonic acid
  • [3-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]phosphonic acid
  • [3-(4-azanyl-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]phosphonic acid
  • [3-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-3,6-dihydro-2H-pyran-6-yl]phosphonic acid
  • [5-(4-amino-2-oxopyrimidin-1-yl)-6-(hydroxymethyl)-5,6-dihydro-2H-pyran-2-yl]phosphonic acid
  • [5-(4-amino-2-oxo-pyrimidin-1-yl)-6-(hydroxymethyl)-5,6-dihydro-2H-pyran-2-yl]phosphonic acid
  • [5-(4-amino-2-oxo-1-pyrimidinyl)-6-(hydroxymethyl)-5,6-dihydro-2H-pyran-2-yl]phosphonic acid
  • [5-(4-amino-2-keto-pyrimidin-1-yl)-6-methylol-5,6-dihydro-2H-pyran-2-yl]phosphonic acid

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
Plasmodium vivax kinesin-5 0.0959 0.1175 0.5
Schistosoma mansoni kinesin eg-5 0.0959 0.1175 0.1198
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0249 0.0199 0.0054
Schistosoma mansoni hypothetical protein 0.6424 0.8682 1
Giardia lamblia Kinesin-5 0.0959 0.1175 0.5
Loa Loa (eye worm) hypothetical protein 0.0249 0.0199 0.0903
Trypanosoma brucei poly(adp-ribose) polymerase 0.0249 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0345 0.0331 0.2134
Brugia malayi Kinesin motor domain containing protein 0.0959 0.1175 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0454 0.048 0.0383
Loa Loa (eye worm) kinesin-like protein KLP2 0.0959 0.1175 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0249 0.0199 0.5
Brugia malayi WGR domain containing protein 0.0454 0.048 0.2879
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0454 0.048 0.048
Toxoplasma gondii kinesin motor domain-containing protein 0.0959 0.1175 1
Entamoeba histolytica kinesin, putative 0.0959 0.1175 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0249 0.0199 0.5
Echinococcus granulosus poly adp ribose polymerase 2 0.0249 0.0199 0.015
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0249 0.0199 0.0199
Plasmodium falciparum kinesin-5 0.0959 0.1175 0.5
Echinococcus granulosus poly ADP ribose polymerase 1 0.0454 0.048 0.0432
Echinococcus multilocularis kinesin family 1 0.7383 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 1000 uM Cytotoxic activity of the compound against NHDF cell growth ChEMBL. 8632439
IC50 (functional) 0 uM Inhibitory activity of the compound against replication of HCMV in NHDF cells; Not active ChEMBL. 8632439
IC50 (functional) 0 uM Inhibitory activity of the compound against cytopathic effect of HSV-2(E 194) in MRC-5 cells; Not active ChEMBL. 8632439
IC50 (functional) 0 uM Cytotoxic activity of the compound against NHDF cell growth; Not active ChEMBL. 8632439
IC50 (functional) = 10 uM Inhibitory activity of the compound against replication of HCMV in NHDF cells ChEMBL. 8632439
IC50 (functional) = 85 uM Inhibitory activity of the compound against cytopathic effect of HSV-2(E 194) in MRC-5 cells ChEMBL. 8632439
Selectivity ratio (functional) > 100 Selectivity index is defined as ratio between IC50(NHDF) / IC50(HCMV) ChEMBL. 8632439

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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