Detailed information for compound 311498
Basic information
Technical information
- TDR Targets ID: 311498
- Name: (1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methyl amino]-2-methylsulfanylpurin-9-yl]-2,3-dihydr oxy-N-methylbicyclo[3.1.0]hexane-1-carboxamid e
- MW: 474.964 | Formula: C21H23ClN6O3S
-
H donors: 4
H acceptors: 6
LogP: 1.89
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CNC(=O)[C@@]12C[C@@H]2[C@@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(SC)nc2NCc1cccc(c1)Cl
- InChi: 1S/C21H23ClN6O3S/c1-23-19(31)21-7-12(21)14(15(29)16(21)30)28-9-25-13-17(26-20(32-2)27-18(13)28)24-8-10-4-3-5-11(22)6-10/h3-6,9,12,14-16,29-30H,7-8H2,1-2H3,(H,23,31)(H,24,26,27)/t12-,14-,15+,16+,21+/m1/s1
- InChiKey: TUKMYFNCYLCVRZ-DYRGRVSNSA-N
Network
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Synonyms
- (1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-methylsulfanyl-purin-9-yl]-2,3-dihydroxy-N-methyl-bicyclo[3.1.0]hexane-1-carboxamide
- (1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-(methylthio)-9-purinyl]-2,3-dihydroxy-N-methyl-1-bicyclo[3.1.0]hexanecarboxamide
- (1S,2R,3S,4R,5S)-4-[6-[(3-chlorobenzyl)amino]-2-(methylthio)purin-9-yl]-2,3-dihydroxy-N-methyl-bicyclo[3.1.0]hexane-1-carboxamide
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0552 | 0.5128 | 0.5128 |
| Echinococcus granulosus | glutamate NMDA receptor subunit | 0.0313 | 0.079 | 0.079 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0552 | 0.5128 | 0.5128 |
| Echinococcus multilocularis | glutamate (NMDA) receptor subunit | 0.0313 | 0.079 | 0.079 |
| Echinococcus granulosus | glutamate receptor NMDA | 0.0487 | 0.395 | 0.395 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0821 | 1 | 1 |
| Echinococcus multilocularis | glutamate receptor NMDA | 0.0487 | 0.395 | 0.395 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0333 | 0.1158 | 0.1158 |
| Schistosoma mansoni | glutamate receptor NMDA | 0.0757 | 0.8842 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activation (functional) | 0 % | Relative activation of human Adenosine A2B receptor after 10 uM treatment compared to 10 uM Cl-IB-MECA; Not determined | ChEMBL. | 15771421 |
| Activation (functional) | = 100 % | Relative activation of human Adenosine A3 receptor expressed in CHO cells at 10 uM treatment compared to 10 uM Cl-IB-MECA | ChEMBL. | 15771421 |
| Displacement (binding) | = 52 % | Displacement of [3H]-CGS- 21680 from human Adenosine A2A receptor expressed in CHO cells at 10 uM | ChEMBL. | 15771421 |
| Inhibition (binding) | = 32 % | Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarbox-amidoadenosine from mouse recombinant adenosine A2A receptor expressed in HEK293 at 100 uM | ChEMBL. | 18424135 |
| Ki (binding) | 0 nM | Inhibition of [125I]-AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells; Not determined | ChEMBL. | 15771421 |
| Ki (binding) | = 1.19 nM | Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells | ChEMBL. | 18424135 |
| Ki (binding) | = 1.5 nM | Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells | ChEMBL. | 15771421 |
| Ki (binding) | = 1.5 nM | Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells | ChEMBL. | 18424135 |
| Ki (binding) | = 98.9 nM | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells | ChEMBL. | 18424135 |
| Ki (binding) | = 610 nM | Inhibition of [3H]-R-PIA binding to human Adenosine A1 receptor expressed in CHO cells | ChEMBL. | 15771421 |
| Ki (binding) | = 610 nM | Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells | ChEMBL. | 18424135 |
| Ki (binding) | = 10000 nM | Displacement of radioligand from human adenosine A2A receptor expressed in HEK293 cells | ChEMBL. | 18424135 |
| Ratio Ki (binding) | = 83 | Selectivity for mouse adenosine A3 receptor over mouse adenosine A1 receptor | ChEMBL. | 18424135 |
| Ratio Ki (binding) | = 410 | Selectivity for human adenosine A3 receptor over human adenosine A1 receptor | ChEMBL. | 18424135 |
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.
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.