Compound Detail
CHEMBL414401
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Basic Information
| ChEMBL ID | CHEMBL414401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVAFHQHQPMUZKN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
2.80
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.77 | 5.77 | 1710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 58.0 | nM | 7.24 | Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine i... | 3361571 |
| Adenosine A2 receptor | Ki | = | 1710.0 | nM | 5.77 | Binding affinity against Adenosine-2 receptor with [3H]-NECA in rat striatal mem... | 3361571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3361571 | 10.1021/jm00400a021 | Adenosine receptor A1 | 1 |
| 3361571 | 10.1021/jm00400a021 | Adenosine A2 receptor | 1 |
| 3361571 | 10.1021/jm00400a021 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine