Compound Detail
CHEMBL16305
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Basic Information
| ChEMBL ID | CHEMBL16305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDAOAIAUVIWPFE-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
1.99
ALogP
6
HBA
1
HBD
81.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.7 | 8.7 | 2.0 | 2 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 8.37 | 8.37 | 4.3 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.0 | nM | 8.7 | Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells i... | 10737748 |
| Adenosine receptor A3 | Ki | = | 2.0 | nM | 8.7 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 16789747 |
| Adenosine receptor A1 | Ki | = | 4.3 | nM | 8.37 | Binding affinity towards adenosine A1 receptor of bovine brain membrane in prese... | 10737748 |
| Adenosine receptor A1 | Ki | = | 4.3 | nM | 8.37 | Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes | 16789747 |
| Adenosine receptor A1 | Ki | = | 2000.0 | nM | 5.7 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 16789747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789747 | 10.1021/jm060373w | Adenosine receptor A2a | 2 |
| 16789747 | 10.1021/jm060373w | Adenosine receptor A1 | 2 |
| 10737748 | 10.1021/jm991096e | Adenosine receptor A1 | 1 |
| 10737748 | 10.1021/jm991096e | Adenosine receptor A2a | 1 |
| 10737748 | 10.1021/jm991096e | Adenosine receptor A3 | 1 |
| 16789747 | 10.1021/jm060373w | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine