Detailed information for compound 62675

Basic information

Technical information
  • TDR Targets ID: 62675
  • Name: N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin- 1-yl)-3-hydroxyoxolan-2-yl]methyl]-10,10-diox o-9H-thioxanthene-9-carboxamide
  • MW: 511.547 | Formula: C25H25N3O7S
  • H donors: 3 H acceptors: 6 LogP: 1.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1cn([C@H]2C[C@@H]([C@H](O2)CNC(=O)C2c3ccccc3S(=O)(=O)c3c2cccc3)O)c(=O)[nH]c1=O
  • InChi: 1S/C25H25N3O7S/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)18(35-21)12-26-24(31)22-15-7-3-5-9-19(15)36(33,34)20-10-6-4-8-16(20)22/h3-10,13,17-18,21-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,18+,21+/m0/s1
  • InChiKey: VJODWSHHDKRNOJ-WAOWUJCRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide
  • N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-1-pyrimidinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide
  • N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide
  • N-[[(2R,3S,5R)-5-(5-ethyl-2,4-diketo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]-10,10-diketo-9H-thioxanthene-9-carboxamide
  • AIDS-230179
  • AIDS230179
  • 2,4(1H,3H)-Pyrimidinedione, 1-[2,5-dideoxy-5-[[(10,10-dioxido-9H-thioxanthen-9-yl)carbonyl]amino]-beta-D-erythro-pentofuranosyl]-5-ethyl-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) Thymidine kinase Starlite/ChEMBL References
Human herpesvirus 2 Thymidine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Deoxynucleoside kinase Get druggable targets OG5_131626 All targets in OG5_131626
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
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.0784 0.6186 0.5696
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0338 0.1743 0.1033
Echinococcus multilocularis neuropeptide receptor A26 0.0492 0.3277 0.2414
Echinococcus multilocularis high voltage activated calcium channel beta 0.0489 0.324 0.2371
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0278 0.1139 0.1147
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0278 0.1139 0.5
Echinococcus multilocularis conserved hypothetical protein 0.0694 0.5283 0.4677
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0278 0.1139 0.5
Echinococcus granulosus neuropeptide s receptor 0.0492 0.3277 0.2414
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0278 0.1139 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.0784 0.6186 0.5696
Schistosoma mansoni hypothetical protein 0.0377 0.2131 0.1698
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0349 0.1853 0.0806
Brugia malayi Cache domain containing protein 0.05 0.3356 0.2524
Loa Loa (eye worm) hypothetical protein 0.05 0.3356 0.3381
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.0784 0.6186 0.5745
Echinococcus granulosus Pfam-B_7491 and Claudin_2 and Pfam-B_38 and Pfam-B_19705 and Pfam-B_6278 and Pfam-B_2154 and Pfam-B_8109 and Pfam-B_19082 domain 0.0694 0.5283 0.4677
Echinococcus granulosus neuropeptide receptor A26 0.0492 0.3277 0.2414
Schistosoma mansoni hypothetical protein 0.0283 0.1189 0.0086
Loa Loa (eye worm) voltage-dependent calcium channel beta 2a subunit 0.1159 0.9925 1
Loa Loa (eye worm) hypothetical protein 0.0784 0.6186 0.6233
Echinococcus granulosus voltage dependent calcium channel subunit 0.0879 0.7133 0.6764
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0864 0.6984 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1167 1 1
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0278 0.1139 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0.0673 0.0678
Schistosoma mansoni serine-rich repeat protein 0.0377 0.2131 0.1698
Brugia malayi Voltage-dependent L-type calcium channel beta-2 subunit 0.1159 0.9925 1
Schistosoma mansoni high voltage-activated calcium channel beta subunit 2 0.0489 0.324 0.3595
Echinococcus granulosus tachykinin peptides receptor 99D 0.0349 0.1853 0.0806
Echinococcus granulosus high voltage activated calcium channel beta 0.0489 0.324 0.2371
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0879 0.7133 0.6764
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.0784 0.6186 0.8635
Giardia lamblia Deoxynucleoside kinase 0.0455 0.2901 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0492 0.3277 0.2414

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.13 nM Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK) ChEMBL. 11425530
IC50 (binding) = 0.13 nM Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK) ChEMBL. 11425530
IC50 (binding) = 0.95 nM Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK) ChEMBL. 11425530
IC50 (binding) = 0.95 nM Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK) ChEMBL. 11425530

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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