Compound Detail
CHEMBL2112318
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Basic Information
| ChEMBL ID | CHEMBL2112318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEFIXKCXJLXFTR-LSBIWMFESA-N |
| Parent Compound | CHEMBL2092945 |
| Active Moiety | CHEMBL2092945 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
233.3
MW (Da)
0.83
ALogP
4
HBA
0
HBD
53.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 4.55 | 4.55 | 28300.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.12 | 4.12 | 75500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 28300.0 | nM | 4.55 | Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 ... | 12139454 |
| Adenosine receptor A1 | Ki | = | 75500.0 | nM | 4.12 | Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand... | 12139454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139454 | 10.1021/jm011093d | Adenosine receptor A1 | 1 |
| 12139454 | 10.1021/jm011093d | Adenosine receptor A2a | 1 |
| 12139454 | 10.1021/jm011093d | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine