Compound Detail
CHEMBL5208068
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Basic Information
| ChEMBL ID | CHEMBL5208068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBWUQSWQCVCFCJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
309.8
MW (Da)
3.00
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.95
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Kd | 5.12 | 5.12 | 7600.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Kd | 4.87 | 4.87 | 13500.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 4.75 | 4.75 | 18000.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Kd | 4.71 | 4.71 | 19300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Kd | = | 7600.0 | nM | 5.12 | Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F ... | 35859869 |
| Adenosine receptor A2a | Kd | = | 13500.0 | nM | 4.87 | Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... | 35859869 |
| Adenosine receptor A3 | Kd | = | 18000.0 | nM | 4.75 | Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F ... | 35859869 |
| Adenosine receptor A2b | Kd | = | 19300.0 | nM | 4.71 | Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F... | 35859869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2a | 4 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A1 | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2b | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A3 | 1 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine