Detailed information for compound 105998
Basic information
Technical information
- TDR Targets ID: 105998
- Name: 1-benzyl-3-methyl-7H-purine-2,6-dione
- MW: 256.26 | Formula: C13H12N4O2
-
H donors: 1
H acceptors: 3
LogP: 1.11
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O=c1n(Cc2ccccc2)c(=O)c2c(n1C)nc[nH]2
- InChi: 1S/C13H12N4O2/c1-16-11-10(14-8-15-11)12(18)17(13(16)19)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15)
- InChiKey: YAYRUHPCXIPTID-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-methyl-1-(phenylmethyl)-7H-purine-2,6-dione
- 1-benzyl-3-methyl-7H-purine-2,6-quinone
- 1-(benzyl)-3-methyl-7H-purine-2,6-quinone
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | adenosine A2b receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Adenosine A2b receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Adenosine A1 receptor | Starlite/ChEMBL | References |
| Homo sapiens | adenosine A3 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Adenosine A2a receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0452 | 1 | 0.5 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0452 | 1 | 1 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0224 | 0 | 0.5 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0452 | 1 | 1 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0452 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0452 | 1 | 1 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0452 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0452 | 1 | 1 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0452 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0452 | 1 | 0.5 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0224 | 0 | 0.5 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0279 | 0.2407 | 0.2407 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0452 | 1 | 0.5 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0452 | 1 | 1 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0228 | 0.0151 | 0.0151 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0452 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0452 | 1 | 0.5 |
| Brugia malayi | FAD binding domain containing protein | 0.0452 | 1 | 1 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0452 | 1 | 0.5 |
| Chlamydia trachomatis | sulfite reductase | 0.0279 | 0.2407 | 0.5 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0452 | 1 | 0.5 |
| Leishmania major | p450 reductase, putative | 0.0452 | 1 | 1 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0401 | 0.7743 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0452 | 1 | 1 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0452 | 1 | 1 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0452 | 1 | 0.5 |
| Giardia lamblia | Hypothetical protein | 0.0401 | 0.7743 | 0.5 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0452 | 1 | 0.5 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0452 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 4.44 nM | Inhibition of [125I]-I-AB-MECA binding to human Adenosine A3 receptor | ChEMBL. | 12014951 |
| Ki (binding) | = 1660 nM | Binding affinity of specific [3H]-R-PIA binding to rat Adenosine A1 receptor in HEK-293 cells | ChEMBL. | 12014951 |
| Ki (binding) | = 1660 nM | Binding affinity of specific [3H]-R-PIA binding to rat Adenosine A1 receptor in HEK-293 cells | ChEMBL. | 12014951 |
| Ki (binding) | = 3190 nM | Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. | ChEMBL. | 12014951 |
| Ki (binding) | = 3190 nM | Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. | ChEMBL. | 12014951 |
| Ki (binding) | = 10200 nM | Binding affinity at human Adenosine A2B receptor expressed in HEK-293 cells, using [125I]-ABOPX as radioligand | ChEMBL. | 12014951 |
| Ki (binding) | = 10200 nM | Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells | ChEMBL. | 12014951 |
| Ki (binding) | = 10200 nM | Binding affinity at human Adenosine A2B receptor expressed in HEK-293 cells, using [125I]-ABOPX as radioligand | ChEMBL. | 12014951 |
| Ki (binding) | = 10200 nM | Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells | ChEMBL. | 12014951 |
| Ki (binding) | = 4.44 uM | Inhibition of [125I]-I-AB-MECA binding to human Adenosine A3 receptor | ChEMBL. | 12014951 |
| Ratio (binding) | = 0.16 | Relative affinities for rat Adenosine A1 and Adenosine A2B receptors | ChEMBL. | 12014951 |
| Ratio (binding) | = 0.31 | Relative affinities for rat Adenosine A1 and Adenosine A2B receptors | ChEMBL. | 12014951 |
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.
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
- ChEMBL: CHEMBL63944
- PubChem: 11821203
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.