Compound Detail
CHEMBL522856
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Basic Information
| ChEMBL ID | CHEMBL522856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPCLFHBYRDLMJY-AXAPSJFSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.3
MW (Da)
2.17
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.1 | 6.1 | 790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 6.3 | nM | 8.2 | Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor expressed in CHO ... | 18811138 |
| Adenosine receptor A3 | Ki | = | 6.8 | nM | 8.17 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 18811138 |
| Adenosine receptor A2a | Ki | = | 420.0 | nM | 6.38 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in HEK... | 18811138 |
| Adenosine receptor A1 | Ki | = | 790.0 | nM | 6.1 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 18811138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18811138 | 10.1021/jm8008647 | Adenosine receptor A3 | 3 |
| 18811138 | 10.1021/jm8008647 | Adenosine receptor A1 | 1 |
| 18811138 | 10.1021/jm8008647 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine