Detailed information for compound 110434
Basic information
Technical information
- TDR Targets ID: 110434
- Name: 7-(2-chloroethyl)-3-methyl-8-phenyl-1-prop-2- enylpurine-2,6-dione
- MW: 344.795 | Formula: C17H17ClN4O2
-
H donors: 0
H acceptors: 3
LogP: 2.4
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: ClCCn1c(nc2c1c(=O)n(c(=O)n2C)CC=C)c1ccccc1
- InChi: 1S/C17H17ClN4O2/c1-3-10-22-16(23)13-15(20(2)17(22)24)19-14(21(13)11-9-18)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3
- InChiKey: FVAZHKWDYPFKQL-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-allyl-7-(2-chloroethyl)-3-methyl-8-phenyl-purine-2,6-dione
- 1-allyl-7-(2-chloroethyl)-3-methyl-8-phenylpurine-2,6-dione
- 7-(2-chloroethyl)-3-methyl-8-phenyl-1-prop-2-enyl-purine-2,6-dione
- 1-allyl-7-(2-chloroethyl)-3-methyl-8-phenyl-xanthine
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 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | CYP4Cod1 | 0.0026 | 1 | 1 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0026 | 1 | 0.5 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0026 | 1 | 0.5 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0026 | 1 | 0.5 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0026 | 1 | 0.5 |
| Leishmania major | cytochrome p450-like protein | 0.0026 | 1 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0026 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0026 | 1 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0026 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Displacement (binding) | = 35 % | Percent displacement of [3H]-R-PIA from rat Adenosine A1 receptor in HEK-293 cells | ChEMBL. | 12014951 |
| Displacement (binding) | = 35 % | Percent displacement of [3H]-R-PIA from rat Adenosine A1 receptor in HEK-293 cells | ChEMBL. | 12014951 |
| Ki (binding) | = 311 nM | Binding affinity at human Adenosine A2B receptor expressed in HEK-293 cells, using [125I]-ABOPX as radioligand | ChEMBL. | 12014951 |
| Ki (binding) | = 311 nM | Binding affinity at human Adenosine A2B receptor expressed in HEK-293 cells, using [125I]-ABOPX as radioligand | ChEMBL. | 12014951 |
| Ki (binding) | = 1700 nM | Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells | ChEMBL. | 12014951 |
| Ki (binding) | = 1700 nM | Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells | ChEMBL. | 12014951 |
| Ki (binding) | = 3570 nM | Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. | ChEMBL. | 12014951 |
| Ki (binding) | = 3570 nM | Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. | ChEMBL. | 12014951 |
| Ratio (binding) | = 2.1 | Relative affinities for rat Adenosine A1 and Adenosine A2B receptors | ChEMBL. | 12014951 |
| Ratio (binding) | > 6 | 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: CHEMBL67110
- PubChem: 11067937
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.