Compound Detail
CHEMBL2113562
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(NC)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIODKXDSJHUVJY-MOROJQBDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
539.3
MW (Da)
0.45
ALogP
10
HBA
5
HBD
146.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.38 | 5.38 | 4120.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.31 | 5.31 | 4890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 3.12 | nM | 8.51 | Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-... | 7932588 |
| Adenosine receptor A2a | Ki | = | 4120.0 | nM | 5.38 | Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 2168... | 7932588 |
| Adenosine receptor A1 | Ki | = | 4890.0 | nM | 5.31 | Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat... | 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