Compound Detail
CHEMBL77691
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Basic Information
| ChEMBL ID | CHEMBL77691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZBGORFEKBLOPF-ZRDIBKRKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
2.43
ALogP
8
HBA
0
HBD
80.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 9.17 | 8.985 | 0.7 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.08 | 7.02 | 83.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.67 | nM | 9.17 | Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain mem... | - |
| Adenosine receptor A2a | Ki | = | 1.6 | nM | 8.8 | In vitro binding affinity against Adenosine A2a receptor in rat forebrain membra... | - |
| Adenosine receptor A1 | Ki | = | 83.0 | nM | 7.08 | Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes (s... | - |
| Adenosine receptor A1 | Ki | = | 110.0 | nM | 6.96 | Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00440-X | Adenosine receptor A1 | 2 |
| - | 10.1016/S0960-894X(97)00440-X | Adenosine receptor A2a | 2 |
| - | 10.1016/S0960-894X(97)00440-X | Adenosine receptors; A1 & A2a | 2 |
| - | 10.1016/S0960-894X(97)00440-X | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine