Compound Detail
CHEMBL69701
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Basic Information
| ChEMBL ID | CHEMBL69701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMJYQLHNQCSWJW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
1.79
ALogP
8
HBA
3
HBD
122.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.52 | 7.52 | 30.3 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.22 | 7.22 | 59.5 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.87 | 5.87 | 1340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 30.3 | nM | 7.52 | Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H... | 12014951 |
| Adenosine receptor A2b | Ki | = | 59.5 | nM | 7.22 | Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... | 12014951 |
| Adenosine receptor A2a | Ki | = | 1340.0 | nM | 5.87 | Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement. | 12014951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2b | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A1 | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine