Detailed information for compound 1131798

Basic information

Technical information
  • TDR Targets ID: 1131798
  • Name: 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(triazol-1- yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
  • MW: 293.279 | Formula: C12H15N5O4
  • H donors: 2 H acceptors: 5 LogP: -1.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1n1nncc1)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C12H15N5O4/c1-7-5-16(12(20)14-11(7)19)10-4-8(9(6-18)21-10)17-3-2-13-15-17/h2-3,5,8-10,18H,4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1
  • InChiKey: CPWUCLYZTKEZPT-IVZWLZJFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(triazol-1-yl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
  • 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(1-triazolyl)-2-tetrahydrofuranyl]-5-methylpyrimidine-2,4-dione
  • 5-methyl-1-[(2R,4S,5S)-5-methylol-4-(triazol-1-yl)tetrahydrofuran-2-yl]pyrimidine-2,4-quinone
  • 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(1,2,3-triazol-1-yl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
  • 122370-58-5
  • 3'-(1,2,3-Triazol)dT
  • 3'-Deoxy-3'-(1,2,3-triazol-1-yl)thymidine
  • AIDS-001298
  • AIDS001298

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thymidine kinase 2, mitochondrial Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum similar to Centrosomal protein of 97 kDa, putative Get druggable targets OG5_133103 All targets in OG5_133103
Schistosoma japonicum ko:K00857 thymidine kinase [EC2.7.1.21], putative Get druggable targets OG5_133103 All targets in OG5_133103
Echinococcus multilocularis thymidine kinase Get druggable targets OG5_133103 All targets in OG5_133103
Echinococcus granulosus Thymidine kinase 2 mitochondrial Get druggable targets OG5_133103 All targets in OG5_133103
Echinococcus multilocularis transfer RNA-Ile Get druggable targets OG5_133103 All targets in OG5_133103
Echinococcus granulosus thymidine kinase Get druggable targets OG5_133103 All targets in OG5_133103
Schistosoma mansoni thymidine kinase Get druggable targets OG5_133103 All targets in OG5_133103
Echinococcus granulosus thymidine kinase Get druggable targets OG5_133103 All targets in OG5_133103
Echinococcus multilocularis thymidine kinase Get druggable targets OG5_133103 All targets in OG5_133103
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major mitochondrial DNA polymerase I protein A, putative thymidine kinase 2, mitochondrial 234 aa 232 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0067 0.0261
Loa Loa (eye worm) TK/INSR protein kinase 0.0047 0.0139 0.1665
Giardia lamblia Deoxynucleoside kinase 0.0085 0.0403 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0634 0.4222 0.5
Echinococcus multilocularis 0.0103 0.053 0.0968
Brugia malayi beta-lactamase family protein 0.0036 0.0062 0.071
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0103 0.053 0.1124
Onchocerca volvulus 0.0103 0.053 1
Plasmodium vivax hypothetical protein, conserved 0.0103 0.053 0.1124
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.0496 0.2015
Echinococcus multilocularis expressed conserved protein 0.0092 0.0455 0.0829
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1465 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0085 0.0403 0.7827
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0252 0.1018
Brugia malayi SWIRM domain containing protein 0.0103 0.053 0.6339
Loa Loa (eye worm) RNA binding protein 0.0063 0.0252 0.3026
Echinococcus multilocularis epidermal growth factor receptor 0.0147 0.0834 0.1526
Giardia lamblia Deoxyguanosine kinase/deoxyadenosine kinase subunit, putative 0.0085 0.0403 0.5
Entamoeba histolytica hypothetical protein 0.0085 0.0403 0.7827
Echinococcus multilocularis Niemann Pick C1 protein 0.014 0.079 0.1445
Mycobacterium ulcerans monoamine oxidase 0.0103 0.053 0.047
Brugia malayi hypothetical protein 0.0037 0.0067 0.0769
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0252 0.3026
Echinococcus granulosus insulin receptor 0.0047 0.0139 0.0553
Loa Loa (eye worm) TK/EGFR protein kinase 0.0147 0.0834 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0085 0.0403 0.7827
Brugia malayi RNA binding protein 0.0063 0.0252 0.2997
Giardia lamblia Hypothetical protein 0.0085 0.0403 0.5
Loa Loa (eye worm) beta-lactamase 0.0036 0.0062 0.0749
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0062 0.0108
Schistosoma mansoni tyrosine kinase 0.0078 0.0355 0.1439
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0634 0.4222 0.4512
Brugia malayi amine oxidase, flavin-containing family protein 0.0103 0.053 0.6339
Mycobacterium tuberculosis Possible oxidoreductase 0.0103 0.053 0.0507
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0062 0.071
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0385 0.7411
Schistosoma mansoni hypothetical protein 0.0169 0.0989 0.4031
Echinococcus granulosus epidermal growth factor receptor 0.0147 0.0834 0.3396
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0634 0.4222 0.4186
Loa Loa (eye worm) hypothetical protein 0.0036 0.0062 0.0749
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0103 0.053 0.2153
Loa Loa (eye worm) hypothetical protein 0.0103 0.053 0.6354
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0385 0.7411
Echinococcus granulosus lysine specific histone demethylase 1A 0.0103 0.053 0.2153
Onchocerca volvulus 0.0036 0.0062 0.112
Schistosoma mansoni hypothetical protein 0.0169 0.0989 0.4031
Entamoeba histolytica hypothetical protein 0.0085 0.0403 0.7827
Loa Loa (eye worm) hypothetical protein 0.0103 0.053 0.6354
Mycobacterium tuberculosis Conserved hypothetical protein 0.0103 0.053 0.0507
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0379 0.2449 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0085 0.0403 0.7827
Loa Loa (eye worm) hypothetical protein 0.0036 0.0062 0.0749
Brugia malayi beta-lactamase family protein 0.0036 0.0062 0.071
Schistosoma mansoni hypothetical protein 0.0041 0.0095 0.0375
Schistosoma mansoni amine oxidase 0.0103 0.053 0.2153
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0062 0.0241
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0634 0.4222 0.4186
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0106 0.0419
Schistosoma mansoni hypothetical protein 0.0041 0.0095 0.0375
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0062 0.0241
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0385 0.7411
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0079 0.0361 0.1463
Schistosoma mansoni hypothetical protein 0.0041 0.0095 0.0375
Onchocerca volvulus 0.0036 0.0062 0.112
Echinococcus granulosus lysine specific histone demethylase 1A 0.0103 0.053 0.2153
Loa Loa (eye worm) hypothetical protein 0.0103 0.053 0.6354
Entamoeba histolytica hypothetical protein 0.0085 0.0403 0.7827
Echinococcus multilocularis insulin receptor 0.0047 0.0139 0.0249
Echinococcus granulosus expressed conserved protein 0.0092 0.0455 0.1845
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0085 0.0403 0.1634
Entamoeba histolytica hypothetical protein 0.0085 0.0403 0.7827
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.0496 0.0906
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1362 0.9283 1
Schistosoma mansoni tyrosine kinase 0.0079 0.0361 0.1463
Loa Loa (eye worm) hypothetical protein 0.0042 0.0106 0.1269
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0103 0.053 1
Onchocerca volvulus 0.0036 0.0062 0.112
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.081 0.5444 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0634 0.4222 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0103 0.053 0.0968
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0634 0.4222 0.4186
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0062 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0385 0.7411
Echinococcus multilocularis protein dispatched 1 0.0048 0.0147 0.0264
Echinococcus granulosus thymidine kinase 0.0379 0.2449 1
Schistosoma mansoni tyrosine kinase 0.0078 0.0355 0.1439
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0403 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.0496 0.5933
Schistosoma mansoni hypothetical protein 0.0041 0.0095 0.0375
Leishmania major UDP-galactopyranose mutase 0.0103 0.053 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0103 0.053 0.047
Echinococcus multilocularis thymidine kinase 0.0379 0.2449 0.4495
Entamoeba histolytica hypothetical protein 0.0085 0.0403 0.7827
Mycobacterium ulcerans oxidoreductase 0.0103 0.053 0.047
Brugia malayi hypothetical protein 0.0103 0.053 0.6339
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0103 0.053 0.1124
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0047 0.0139 0.0553
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.141 0.1461
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0106 0.0419
Schistosoma mansoni tyrosine kinase 0.0047 0.0139 0.0553
Loa Loa (eye worm) hypothetical protein 0.0098 0.0496 0.595
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0403 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0403 1
Echinococcus granulosus geminin 0.0169 0.0989 0.4031
Brugia malayi TAR-binding protein 0.0063 0.0252 0.2997
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0403 1
Entamoeba histolytica hypothetical protein 0.0085 0.0403 0.7827
Echinococcus granulosus Niemann Pick C1 protein 0.014 0.079 0.3215
Echinococcus multilocularis protein patched 0.0042 0.0106 0.0188
Echinococcus multilocularis thymidine kinase 0.0379 0.2449 0.4495
Loa Loa (eye worm) hypothetical protein 0.0036 0.0062 0.0749
Giardia lamblia Hypothetical protein 0.0085 0.0403 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0079 0.0361 0.0658
Echinococcus granulosus tar DNA binding protein 0.0063 0.0252 0.1018
Echinococcus multilocularis NADH ubiquinone oxidoreductase 42 kDa subunit 0.0085 0.0403 0.0734
Schistosoma mansoni tyrosine kinase 0.0079 0.0361 0.1463
Schistosoma mansoni patched 1 0.0042 0.0106 0.0419
Echinococcus granulosus epidermal growth factor receptor 0.0079 0.0361 0.1463
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0062 0.0749
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0106 0.1269
Echinococcus multilocularis 0.0045 0.0129 0.023
Echinococcus granulosus thymidine kinase 0.0379 0.2449 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0252 0.3026
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0403 1
Brugia malayi Deoxynucleoside kinase family protein 0.0085 0.0403 0.4811
Schistosoma mansoni amine oxidase 0.0103 0.053 0.2153
Schistosoma mansoni hypothetical protein 0.0037 0.0067 0.0261
Entamoeba histolytica hypothetical protein 0.0085 0.0403 0.7827
Mycobacterium ulcerans dehydrogenase 0.0103 0.053 0.047
Schistosoma mansoni tyrosine kinase 0.0078 0.0355 0.1439
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0252 0.1018
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0103 0.053 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0106 0.1274
Entamoeba histolytica hypothetical protein 0.0085 0.0403 0.7827
Loa Loa (eye worm) hypothetical protein 0.0036 0.0062 0.0749
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0252 0.2997
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0252 0.1018
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0067 0.0117
Loa Loa (eye worm) deoxynucleoside kinase 0.0085 0.0403 0.4832
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.0507 0.2058
Loa Loa (eye worm) hypothetical protein 0.0103 0.053 0.6354
Echinococcus multilocularis geminin 0.0169 0.0989 0.1812
Toxoplasma gondii histone lysine-specific demethylase 0.0103 0.053 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0252 0.1018
Loa Loa (eye worm) hypothetical protein 0.0027 0.0003 0.0042
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0385 0.7411
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0085 0.0403 0.7827
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0106 0.0188
Echinococcus granulosus NADH ubiquinone oxidoreductase 42 kDa subunit 0.0085 0.0403 0.1634
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0634 0.4222 1
Brugia malayi CHE-14 protein 0.0042 0.0106 0.1232
Plasmodium vivax hypothetical protein, conserved 0.0103 0.053 0.1124
Schistosoma mansoni thymidine kinase 0.0379 0.2449 1
Brugia malayi Protein kinase domain containing protein 0.0047 0.0139 0.163
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0634 0.4222 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0047 0.0139 0.0249
Echinococcus multilocularis protoporphyrinogen oxidase 0.0103 0.053 0.0968
Echinococcus multilocularis transfer RNA-Ile 0.0379 0.2449 0.4495
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0252 0.1018
Loa Loa (eye worm) hypothetical protein 0.0103 0.053 0.6354
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0103 0.053 0.2153
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0003 0.0042
Schistosoma mansoni tyrosine kinase 0.0147 0.0834 0.3396
Loa Loa (eye worm) hypothetical protein 0.0036 0.0062 0.0749
Trypanosoma cruzi UDP-galactopyranose mutase 0.0103 0.053 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0062 0.0749
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0067 0.0261
Trypanosoma cruzi UDP-galactopyranose mutase 0.0103 0.053 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0003 0.0042
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0252 0.0457
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.0496 1
Entamoeba histolytica hypothetical protein 0.0085 0.0403 0.7827
Brugia malayi Furin-like cysteine rich region family protein 0.0147 0.0834 1
Schistosoma mansoni tyrosine kinase 0.0047 0.0139 0.0553
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0062 0.0241
Loa Loa (eye worm) hypothetical protein 0.0103 0.053 0.6354
Brugia malayi beta-lactamase 0.0036 0.0062 0.071
Loa Loa (eye worm) hypothetical protein 0.0052 0.0172 0.2061

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.7 uM Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting ChEMBL. 20218622
IC50 (binding) = 40 uM Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting ChEMBL. 20218622
IC50 (binding) = 212 uM Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting ChEMBL. 20218622
IC50 (binding) >= 500 uM Inhibition of human recombinant cytosolic thymidine kinase 1 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting ChEMBL. 20218622

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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