Compound Detail
CHEMBL2113561
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Nc1nc(NCc2cccc(I)c2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL2113561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXUMZMQVNBHQTK-XNIJJKJLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.3
MW (Da)
0.24
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.2 | 7.2 | 63.8 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.93 | 6.93 | 117.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.74 | 6.74 | 181.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 63.8 | nM | 7.2 | Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat... | 7932588 |
| Adenosine receptor A2a | Ki | = | 117.0 | nM | 6.93 | Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 2168... | 7932588 |
| Adenosine receptor A3 | Ki | = | 181.0 | nM | 6.74 | Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-... | 7932588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A1 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A2a | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A3 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptors; A1 & A3 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A2a and A3 | 1 |
Data from ChEMBL 36 via Core Engine