Compound Detail
CHEMBL313543
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Basic Information
| ChEMBL ID | CHEMBL313543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDORAYWKTFXXBP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
4.05
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 2900.0 | nM | 5.54 | Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PI... | 8410976 |
| Adenosine receptor A2a | Ki | = | 4200.0 | nM | 5.38 | Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]C... | 8410976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410976 | 10.1021/jm00070a007 | Adenosine receptor A1 | 1 |
| 8410976 | 10.1021/jm00070a007 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine