Compound Detail
CHEMBL306313
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Basic Information
| ChEMBL ID | CHEMBL306313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUWFXYGOTZTHAF-MDZDMXLPSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
2.91
ALogP
9
HBA
0
HBD
89.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 8.77 | 8.31 | 1.7 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.92 | 6.28 | 120.0 | 3 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain mem... | - |
| Adenosine receptor A2a | Ki | = | 14.0 | nM | 7.85 | In vitro binding affinity against Adenosine A2a receptor in rat forebrain membra... | - |
| Adenosine A2 receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity against adenosine A2 receptor from rat striatal membranes, usin... | 1613758 |
| Adenosine receptor A1 | Ki | = | 120.0 | nM | 6.92 | Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes (s... | - |
| Adenosine receptor A1 | Ki | = | 1100.0 | nM | 5.96 | Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes | - |
| Adenosine receptor A1 | Ki | = | 1100.0 | nM | 5.96 | Binding affinity against adenosine A1 receptor from rat forebrain membranes usin... | 1613758 |
| Adenosine receptor A1 | Ki | = | 2100.0 | nM | 5.68 | Binding affinity against adenosine A1 receptor from guinea pig forebrain membran... | 1613758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00440-X | Adenosine receptor A1 | 2 |
| - | 10.1016/S0960-894X(97)00440-X | Adenosine receptor A2a | 2 |
| - | 10.1016/S0960-894X(97)00440-X | Adenosine receptors; A1 & A2a | 2 |
| 1613758 | 10.1021/jm00090a027 | Adenosine receptor A1 | 2 |
| - | 10.1016/S0960-894X(97)00440-X | Mus musculus | 1 |
| 1613758 | 10.1021/jm00090a027 | Adenosine A2 receptor | 1 |
| 1613758 | 10.1021/jm00090a027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine