Compound Detail
CHEMBL78636
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Basic Information
| ChEMBL ID | CHEMBL78636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGFRTQAGVQLSNN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
1.75
ALogP
8
HBA
2
HBD
129.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.84
IC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 6.84 | 6.84 | 146.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.64 | 6.64 | 229.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 146.0 | nM | 6.84 | Binding affinity towards Adenosine A2a receptor by inhibition of [3H]CGS-21680 b... | - |
| Adenosine receptor A1 | Ki | = | 229.0 | nM | 6.64 | Binding affinity for Adenosine A1 receptor by inhibition of [3H]PIA binding to w... | - |
| Adenosine receptor A1 | IC50 | = | 1030.0 | nM | 5.99 | Binding affinity against adenosine A1 receptor in rat brain membrane preparation... | 3806606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3806606 | 10.1021/jm00384a016 | Adenosine receptor A1 | 2 |
| - | 10.1016/0960-894X(95)00420-X | Adenosine receptor A1 | 1 |
| - | 10.1016/0960-894X(95)00420-X | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine