Compound Detail
CHEMBL16254
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Basic Information
| ChEMBL ID | CHEMBL16254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEZHBWRILJOYRL-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
3.68
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.29 | 7.29 | 50.8 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.56 | 6.56 | 276.0 | 3 |
| Unchecked CHEMBL612545 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 50.8 | nM | 7.29 | Binding affinity towards adenosine A1 receptor of bovine brain membrane in prese... | 10737748 |
| Adenosine receptor A1 | Ki | = | 50.8 | nM | 7.29 | Displacement of [3H]CHA from adenosine A1 receptor in bovine brain membranes | 21401121 |
| Adenosine receptor A3 | Ki | = | 276.0 | nM | 6.56 | Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells i... | 10737748 |
| Adenosine receptor A3 | Ki | = | 276.0 | nM | 6.56 | Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ... | 21401121 |
| Adenosine receptor A3 | Ki | = | 276.0 | nM | 6.56 | Antagonist activity at human adenosine A3 receptor | 21511471 |
| Unchecked | Ki | = | 2300.0 | nM | 5.64 | Displacement of [3H]CGS21680 from adenosine A2A receptor in bovine brain membran... | 21401121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737748 | 10.1021/jm991096e | Adenosine receptor A1 | 1 |
| 10737748 | 10.1021/jm991096e | Adenosine receptor A2a | 1 |
| 10737748 | 10.1021/jm991096e | Adenosine receptor A3 | 1 |
| 21401121 | 10.1021/jm101328n | Adenosine receptor A3 | 1 |
| 21401121 | 10.1021/jm101328n | Adenosine receptor A1 | 1 |
| 21401121 | 10.1021/jm101328n | Unchecked | 1 |
| 21511471 | 10.1016/j.bmcl.2011.03.073 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine