Compound Detail
CHEMBL2113609
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Basic Information
| ChEMBL ID | CHEMBL2113609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AACDCSBTWQKCLH-MCPWVCTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
0.57
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.59 | 5.59 | 2560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical m... | 15743197 |
| Adenosine receptor A3 | Ki | = | 2560.0 | nM | 5.59 | Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical mem... | 15743197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743197 | 10.1021/jm049408n | Adenosine receptor A1 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A2a | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptor A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A1 & A2a | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A1 & A3 | 1 |
| 15743197 | 10.1021/jm049408n | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine