Compound Detail
CHEMBL422399
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Basic Information
| ChEMBL ID | CHEMBL422399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUVCBMUGYDVTKR-MDZDMXLPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
2.13
ALogP
9
HBA
0
HBD
89.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 8.62 | 8.415 | 2.4 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.55 | 5.55 | 2790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 2.4 | nM | 8.62 | Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain mem... | - |
| Adenosine receptor A2a | Ki | = | 6.2 | nM | 8.21 | In vitro binding affinity against Adenosine A2a receptor in rat forebrain membra... | - |
| Adenosine A2 receptor | Ki | = | 81.0 | nM | 7.09 | Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... | 8496902 |
| Adenosine receptor A1 | Ki | = | 2790.0 | nM | 5.55 | Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioliga... | 8496902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00440-X | Adenosine receptor A1 | 3 |
| - | 10.1016/S0960-894X(97)00440-X | Adenosine receptor A2a | 2 |
| - | 10.1016/S0960-894X(97)00440-X | Adenosine receptors; A1 & A2a | 2 |
| - | 10.1016/S0960-894X(97)00440-X | Mus musculus | 1 |
| 8496902 | 10.1021/jm00062a005 | Adenosine receptor A1 | 1 |
| 8496902 | 10.1021/jm00062a005 | Adenosine A2 receptor | 1 |
| 8496902 | 10.1021/jm00062a005 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine