Compound Detail
CHEMBL313422
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Basic Information
| ChEMBL ID | CHEMBL313422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOULBCUUFREKFV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
369.8
MW (Da)
4.32
ALogP
6
HBA
1
HBD
85.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.67 | 7.67 | 21.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.54 | 7.54 | 28.9 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.31 | 7.31 | 48.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 21.5 | nM | 7.67 | In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [1... | 8863790 |
| Adenosine receptor A1 | Ki | = | 28.9 | nM | 7.54 | Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex m... | 8863790 |
| Adenosine receptor A2a | Ki | = | 48.8 | nM | 7.31 | Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membr... | 8863790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8863790 | 10.1021/jm960482i | Unchecked | 2 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A1 | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A2a | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A3 | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine