Compound Detail
CHEMBL22316
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Basic Information
| ChEMBL ID | CHEMBL22316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBPYIYGEVVBWIO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
2.14
ALogP
9
HBA
2
HBD
126.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.26 | 7.26 | 55.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 55.0 | nM | 7.26 | Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor... | 11754583 |
| Adenosine receptor A2a | Ki | = | 55.0 | nM | 7.26 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 19501513 |
| Adenosine receptor A1 | Ki | = | 75.0 | nM | 7.12 | Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expres... | 11754583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754583 | 10.1021/jm010924c | Adenosine receptor A1 | 1 |
| 11754583 | 10.1021/jm010924c | Adenosine receptor A2a | 1 |
| 11754583 | 10.1021/jm010924c | Adenosine receptor A2b | 1 |
| 11754583 | 10.1021/jm010924c | Adenosine receptor A3 | 1 |
| 11754583 | 10.1021/jm010924c | Adenosine receptors; A1 & A2a | 1 |
| 11754583 | 10.1021/jm010924c | Adenosine A2 receptor | 1 |
| 11754583 | 10.1021/jm010924c | Adenosine receptors; A2a & A3 | 1 |
| 19501513 | 10.1016/j.bmc.2009.05.038 | Adenosine receptor A3 | 1 |
| 19501513 | 10.1016/j.bmc.2009.05.038 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine