Compound Detail
CHEMBL321178
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Basic Information
| ChEMBL ID | CHEMBL321178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIBYKUXSFCWFKA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
5.98
ALogP
5
HBA
0
HBD
65.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.42 | 5.42 | 3850.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.64 | 4.64 | 22900.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.25 | 4.25 | 56200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 3850.0 | nM | 5.42 | Binding affinity at human Adenosine A3 receptor as displacement of [125I]AB-MECA... | 9703464 |
| Adenosine receptor A2a | Ki | = | 22900.0 | nM | 4.64 | Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 f... | 9703464 |
| Adenosine receptor A1 | Ki | = | 56200.0 | nM | 4.25 | Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat... | 9703464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703464 | 10.1021/jm980093j | Adenosine receptor A1 | 1 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A2a | 1 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A3 | 1 |
| 9703464 | 10.1021/jm980093j | Unchecked | 1 |
| 10052977 | 10.1021/jm980550w | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine