Compound Detail
CHEMBL225233
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Basic Information
| ChEMBL ID | CHEMBL225233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVOKQKZIUWGDTK-SDBHATRESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
-0.30
ALogP
11
HBA
4
HBD
148.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
EC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.96 | 7.96 | 10.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.03 | 7.03 | 93.3 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.76 | 6.76 | 174.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 5.75 | 5.75 | 1780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 10.9 | nM | 7.96 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO... | 17378544 |
| Adenosine receptor A3 | Ki | = | 93.3 | nM | 7.03 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 17378544 |
| Adenosine receptor A1 | Ki | = | 174.0 | nM | 6.76 | Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells | 17378544 |
| Adenosine receptor A2b | EC50 | = | 1780.0 | nM | 5.75 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... | 17378544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378544 | 10.1021/jm061278q | Adenosine receptor A3 | 2 |
| 18321038 | 10.1021/jm701442d | Adenosine receptor A2b | 2 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A1 | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2a | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine