Compound Detail
CHEMBL104580
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Basic Information
| ChEMBL ID | CHEMBL104580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGPOSISMHIBMGB-IDTAVKCVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
-1.14
ALogP
10
HBA
4
HBD
128.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.1 | 8.1 | 8.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.55 | 5.55 | 2800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 8.0 | nM | 8.1 | Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA ... | - |
| Adenosine receptor A1 | Ki | = | 8.0 | nM | 8.1 | Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA ... | - |
| Adenosine receptor A2a | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr... | - |
| Adenosine receptor A2a | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10177-9 | Adenosine receptor A1 | 2 |
| - | 10.1016/S0960-894X(97)10177-9 | Adenosine receptor A2a | 2 |
| - | 10.1016/S0960-894X(97)10177-9 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine