Compound Detail
CHEMBL336968
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Basic Information
| ChEMBL ID | CHEMBL336968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZOHOVZOVHUMCJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
4.26
ALogP
4
HBA
1
HBD
54.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 4.82 | 4.82 | 15200.0 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 4.38 | 4.38 | 42000.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 15200.0 | nM | 4.82 | Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membran... | 8558508 |
| Adenosine receptor A3 | Ki | = | 42000.0 | nM | 4.38 | Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO ce... | 8558508 |
| Adenosine receptor A1 | Ki | = | 50000.0 | nM | 4.3 | Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain memb... | 8558508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8558508 | 10.1021/jm9504823 | Adenosine receptor A3 | 2 |
| 8558508 | 10.1021/jm9504823 | Unchecked | 2 |
| 8558508 | 10.1021/jm9504823 | Adenosine receptor A1 | 1 |
| 8558508 | 10.1021/jm9504823 | Adenosine receptor A2a | 1 |
| 8558508 | 10.1021/jm9504823 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine