Detailed information for compound 225960

Basic information

Technical information
  • TDR Targets ID: 225960
  • Name: 3-butyl-1-methyl-7H-purine-2,6-dione
  • MW: 222.244 | Formula: C10H14N4O2
  • H donors: 1 H acceptors: 3 LogP: 0.87 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=O)n(C)c(=O)c2c1nc[nH]2
  • InChi: 1S/C10H14N4O2/c1-3-4-5-14-8-7(11-6-12-8)9(15)13(2)10(14)16/h6H,3-5H2,1-2H3,(H,11,12)
  • InChiKey: KYWKJKVQLGANBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-butyl-1-methyl-7H-purine-2,6-quinone
  • 1-methyl-3-butylxanthine
  • 31542-48-0
  • 3,7-Dihydro-3-butyl-1-methyl-1H-purine-2,6-dione
  • SC 2764
  • Xanthine, 3-butyl-1-methyl-
  • 1H-Purine-2,6-dione, 3,7-dihydro-3-butyl-1-methyl-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphodiesterase 4C, cAMP-specific References
Homo sapiens phosphodiesterase 4B, cAMP-specific References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4A, cAMP-specific References
Cavia porcellus Adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4D, cAMP-specific Starlite/ChEMBL References
Cavia porcellus Adenosine A2a receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Neospora caninum cAMP-specific phosphodiesterase, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium parvum membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A Get druggable targets OG5_128242 All targets in OG5_128242
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   409 aa 453 aa 25.4 %
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   409 aa 372 aa 22.6 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 328 aa 20.4 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Adenosine A2a receptor   409 aa 355 aa 20.6 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 309 aa 21.0 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   409 aa 333 aa 23.7 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 313 aa 20.8 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 321 aa 21.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 23.9 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   409 aa 372 aa 22.6 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 300 aa 25.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   409 aa 380 aa 24.7 %
Onchocerca volvulus Adenosine A2a receptor   409 aa 350 aa 23.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   409 aa 446 aa 26.0 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 276 aa 23.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   409 aa 417 aa 22.3 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 326 aa 26.4 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 319 aa 21.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   409 aa 356 aa 27.5 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 20.9 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 287 aa 23.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   409 aa 334 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.733 1 1
Schistosoma mansoni adenosine deaminase-related 0.733 1 1
Treponema pallidum adenosine deaminase 0.733 1 0.5
Loa Loa (eye worm) hypothetical protein 0.3019 0.3737 0.3737
Trypanosoma brucei AMP deaminase, putative 0.4708 0.6191 0.5
Loa Loa (eye worm) hypothetical protein 0.733 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.733 1 0.5
Onchocerca volvulus AMP deaminase 2 homolog 0.4708 0.6191 0.3918
Echinococcus granulosus adenosine deaminase 0.733 1 1
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.4708 0.6191 0.3918
Loa Loa (eye worm) hypothetical protein 0.4311 0.5614 0.5614
Leishmania major AMP deaminase, putative 0.4708 0.6191 0.3918
Trichomonas vaginalis adenosine deaminase, putative 0.733 1 0.5
Schistosoma mansoni AMP deaminase 0.4708 0.6191 0.6191
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.4708 0.6191 0.3918
Loa Loa (eye worm) hypothetical protein 0.4311 0.5614 0.5614
Trypanosoma cruzi AMP deaminase, putative 0.4708 0.6191 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.733 1 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.733 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0447 0 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.733 1 1
Trypanosoma brucei AMP deaminase, putative 0.4708 0.6191 0.5
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.4708 0.6191 0.5
Loa Loa (eye worm) hypothetical protein 0.1689 0.1805 0.1805
Trypanosoma brucei AMP deaminase, putative 0.4708 0.6191 0.5
Loa Loa (eye worm) AMP deaminase 0.4708 0.6191 0.6191
Echinococcus multilocularis AMP deaminase 2 0.4708 0.6191 0.6191
Trypanosoma cruzi AMP deaminase, putative 0.4708 0.6191 1
Echinococcus multilocularis adenosine deaminase 0.733 1 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.733 1 0.5
Loa Loa (eye worm) hypothetical protein 0.4311 0.5614 0.5614
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.4708 0.6191 1
Schistosoma mansoni adenosine deaminase 0.733 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.4708 0.6191 1
Toxoplasma gondii AMP deaminase 0.4708 0.6191 0.6191
Entamoeba histolytica adenosine deaminase, putative 0.733 1 1
Trypanosoma cruzi AMP deaminase, putative 0.4708 0.6191 1
Entamoeba histolytica adenosine deaminase, putative 0.733 1 1
Plasmodium vivax adenosine deaminase, putative 0.733 1 1
Trypanosoma cruzi AMP deaminase, putative 0.4708 0.6191 1
Plasmodium falciparum adenosine deaminase 0.733 1 1
Mycobacterium ulcerans adenosine deaminase 0.733 1 0.5
Trypanosoma cruzi AMP deaminase, putative 0.4708 0.6191 1
Leishmania major adenine aminohydrolase 0.733 1 1
Echinococcus granulosus AMP deaminase 2 0.4708 0.6191 0.6191
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.4708 0.6191 0.3918
Loa Loa (eye worm) hypothetical protein 0.4311 0.5614 0.5614

Activities

Activity type Activity value Assay description Source Reference
Broncho selectivity (functional) = 1.7 Ratio of stimulatory activity in right atrium to relaxant activity in tracheal muscle ChEMBL. 1331453
EC15 (functional) = 2.2 uM Positive chronotropic effect on isolated guinea pig right atrium (heart stimulation). ChEMBL. 1331453
EC15 (functional) = 2.2 uM Positive chronotropic effect on isolated guinea pig right atrium (heart stimulation). ChEMBL. 1331453
EC50 (functional) = 1.3 uM Relexant activity on the spontaneous tone of isolated guinea pig tracheal ring chains. ChEMBL. 1331453
EC50 (functional) = 1.3 uM Relexant activity on the spontaneous tone of isolated guinea pig tracheal ring chains. ChEMBL. 1331453
Ki (binding) = 1.9 uM Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]-CPX. ChEMBL. 1331453
Ki (binding) = 1.9 uM Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]-CPX. ChEMBL. 1331453
Ki (binding) = 4.8 uM Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX ChEMBL. 1331453
Ki (binding) = 4.8 uM Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX ChEMBL. 1331453
Ki (binding) = 10.2 uM Inhibitory activity of the compound against c-AMP phosphodiesterase in guinea pig tracheal muscle. ChEMBL. 1331453
Ki (binding) = 10.2 uM Inhibitory activity of the compound against c-AMP phosphodiesterase in guinea pig tracheal muscle. ChEMBL. 1331453

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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