Detailed information for compound 218937

Basic information

Technical information
  • TDR Targets ID: 218937
  • Name: 1-[(2R,4R,5S)-4-(aminomethyl)-5-(hydroxymethy l)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
  • MW: 255.27 | Formula: C11H17N3O4
  • H donors: 3 H acceptors: 3 LogP: -1.57 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C11H17N3O4/c1-6-4-14(11(17)13-10(6)16)9-2-7(3-12)8(5-15)18-9/h4,7-9,15H,2-3,5,12H2,1H3,(H,13,16,17)/t7-,8-,9-/m1/s1
  • InChiKey: WEMWNHDMPLAIPE-IWSPIJDZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(2R,4R,5S)-4-(aminomethyl)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
  • 1-[(2R,4R,5S)-4-(aminomethyl)-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-methylpyrimidine-2,4-dione
  • 1-[(2R,4R,5S)-4-(aminomethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
  • 1-[(2R,4R,5S)-4-(aminomethyl)-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone
  • 1-[3-(Aminomethyl)-2,3-dideoxy- -D-erythro-pentafuranosyl]-5-methylpyrimidine-2,4-(1H, 3H)-dione
  • AIDS-176973
  • AIDS176973

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 cysteine repeat modular protein 1, putative 0.0059 0.0755 0.5
Schistosoma mansoni hypothetical protein 0.0059 0.0755 0.0755
Brugia malayi Protein kinase domain containing protein 0.0059 0.0755 0.0755
Leishmania major hypothetical protein, conserved 0.0059 0.0755 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0755 0.0755
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0034 0.0182 0.0182
Echinococcus granulosus Tolloid protein 1 0.0034 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.0034 0.0182 0.0182
Echinococcus multilocularis vesicular acetylcholine transporter 0.0451 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.0755 0.5
Brugia malayi Kringle domain containing protein 0.0059 0.0755 0.0755
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0034 0.0182 0.0182
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0451 1 1
Echinococcus multilocularis Tolloid protein 1 0.0034 0.0182 0.0182
Echinococcus granulosus tissue type plasminogen activator 0.0059 0.0755 0.0755
Onchocerca volvulus 0.0059 0.0755 0.0755
Loa Loa (eye worm) hypothetical protein 0.0053 0.0621 0.0621
Echinococcus granulosus vesicular acetylcholine transporter 0.0451 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0059 0.0755 0.5
Toxoplasma gondii kringle domain-containing protein 0.0059 0.0755 1
Schistosoma mansoni vesicular acetylcholine transporter 0.0451 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0451 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0059 0.0755 0.0755
Loa Loa (eye worm) TK/ROR protein kinase 0.0059 0.0755 0.0755

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 100 uM Tested in vitro for anticancer activity against replication of murine leukemia L1210 cell line after 72 h incubation ChEMBL. 8381182
ED50 (functional) > 100 uM Tested in vitro for anticancer activity against replication of murine leukemia P388 cell line after 72 h incubation ChEMBL. 8381182
ED50 (functional) > 100 uM Tested in vitro for anticancer activity against replication of human CCRF-CEM lymphoblastic cell line after 72 h incubation ChEMBL. 8381182
Ki (binding) = 57 uM In Vitro inhibition of Thymidine Monophophatase Kinase of Mycobacterium tuberculosis (TMPKm) ChEMBL. 12930144
Ki (binding) = 57 uM Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay ChEMBL. 15566289
Ki (binding) = 57 uM Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay ChEMBL. 15566289
Ki (binding) = 57 uM In Vitro inhibition of Thymidine Monophophatase Kinase of Mycobacterium tuberculosis (TMPKm) ChEMBL. 12930144
Ki (binding) = 220 uM In Vitro inhibition of Thymidine Monophophatase Kinase (TMPKh) ChEMBL. 12930144
Ki (binding) = 220 uM Inhibition of human TMPK by coupled spectrophotometric assay ChEMBL. 15566289
Ki (binding) = 220 uM In Vitro inhibition of Thymidine Monophophatase Kinase (TMPKh) ChEMBL. 12930144
Ki (binding) = 220 uM Inhibition of human TMPK by coupled spectrophotometric assay ChEMBL. 15566289
Ratio Ki (binding) = 3.9 Selectivity index, Ki for human TMPK/Ki for Mycobacterium tuberculosis TMPK ChEMBL. 15566289
SI (binding) = 3.9 ratio of Ki (Ki TMPKh / KiTMPKmt) was determined ChEMBL. 12930144

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

2 literature references were collected for this gene.

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