Compound Detail
CHEMBL469026
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CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL469026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKLYMUYQJHOIPF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.69
ALogP
9
HBA
1
HBD
115.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.5 | nM | 9.3 | Binding affinity to human adenosine A2A receptor | 18637670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18637670 | 10.1021/jm701594y | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine