Compound Detail
CHEMBL604961
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OC[C@H]1OC(n2cnc3c(NC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL604961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCBDZINEVBVRPC-DXGBFIJRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
1.62
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.21 | 5.21 | 6200.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 6200.0 | nM | 5.21 | Binding affinity towards adenosine A1 receptor on rat whole brain membrane using... | 3336027 |
| Adenosine A2 receptor | Ki | = | 42000.0 | nM | 4.38 | Binding affinity towards adenosine A2 receptor on rat striatal membrane using [3... | 3336027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3336027 | 10.1021/jm00396a044 | Adenosine receptor A1 | 1 |
| 3336027 | 10.1021/jm00396a044 | Adenosine A2 receptor | 1 |
| 3336027 | 10.1021/jm00396a044 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine