Compound Detail
CHEMBL466044
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Basic Information
| ChEMBL ID | CHEMBL466044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUUGZXPFGNZPJO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
191.2
MW (Da)
1.38
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 16000.0 | nM | 4.8 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 19282184 |
| Adenosine receptor A2b | Ki | = | 19000.0 | nM | 4.72 | Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... | 19282184 |
| Adenosine receptor A1 | Ki | = | 34000.0 | nM | 4.47 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 19282184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A1 | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A2a | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A2b | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine