Detailed information for compound 1439170

Basic information

Technical information
  • TDR Targets ID: 1439170
  • Name: 8-[(E)-but-2-enoxy]-1,3,7-trimethylpurine-2,6 -dione
  • MW: 264.28 | Formula: C12H16N4O3
  • H donors: 0 H acceptors: 3 LogP: 0.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C/COc1nc2c(n1C)c(=O)n(c(=O)n2C)C
  • InChi: 1S/C12H16N4O3/c1-5-6-7-19-11-13-9-8(14(11)2)10(17)16(4)12(18)15(9)3/h5-6H,7H2,1-4H3/b6-5+
  • InChiKey: CBUYXMBEXLBLQJ-AATRIKPKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-but-2-enoxy-1,3,7-trimethylpurine-2,6-dione
  • 8-[(E)-but-2-enoxy]-1,3,7-trimethyl-purine-2,6-dione
  • 8-but-2-enoxy-1,3,7-trimethyl-purine-2,6-dione
  • 8-[(E)-but-2-enoxy]-1,3,7-trimethyl-xanthine
  • 8-but-2-enoxy-1,3,7-trimethyl-xanthine
  • ZINC02845601
  • 8-(2-buten-1-yloxy)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
  • MLS000063641
  • SMR000075292
  • SDCCGMLS-0037764.P002

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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
Schistosoma mansoni kinase 0.0058 0.0033 0.2053
Leishmania major hypothetical protein, conserved 0.0257 0.0492 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0163 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0163 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0094 0.5759
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0163 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0008 0.0522
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0163 1
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.0492 1
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0094 0.5759
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0017 0.1029
Echinococcus multilocularis chromobox protein 1 0.0084 0.0094 0.5759
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.4379 1 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.0163 0.3308
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0163 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0008 0.0522
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0163 1
Brugia malayi chromobox protein homolog 3 0.0047 0.0008 0.0522
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0163 0.3308
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.0163 0.5
Giardia lamblia Kinase, PLK 0.0114 0.0163 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.054 0.1435
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0008 0.0522
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.0492 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0163 1
Schistosoma mansoni chromobox protein 0.0084 0.0094 0.5759
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0163 1
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.4379 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.4379 1 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.4379 1 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.1676 0.3764 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.4379 1 0.5
Brugia malayi Heterochromatin protein 1 0.0084 0.0094 0.5759
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0163 1
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.003 0.184
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0163 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0163 1
Echinococcus granulosus chromobox protein 1 0.0084 0.0094 0.5759
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0163 0.3308
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0008 0.0522
Trypanosoma brucei polo-like protein kinase 0.0114 0.0163 0.3308
Echinococcus multilocularis chromobox protein 1 0.0084 0.0094 0.5759
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.4379 1 1
Schistosoma mansoni chromobox protein 0.0084 0.0094 0.5759
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.003 0.184
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.4379 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0094 0.5759
Echinococcus granulosus chromobox protein 1 0.0084 0.0094 0.5759
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0163 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0017 0.1029
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.0492 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0017 0.1029
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0163 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 2.9935 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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