Compound Detail
CHEMBL477666
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O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
Basic Information
| ChEMBL ID | CHEMBL477666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKEFGDREBIAUKI-HAXDFEGKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.73
ALogP
9
HBA
3
HBD
105.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.19 | 7.19 | 64.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.53 | 6.53 | 296.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.29 | 5.29 | 5170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 64.7 | nM | 7.19 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 19317449 |
| Adenosine receptor A3 | Ki | = | 296.0 | nM | 6.53 | Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expresse... | 19317449 |
| Adenosine receptor A2a | Ki | = | 5170.0 | nM | 5.29 | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... | 19317449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317449 | 10.1021/jm801456g | Adenosine receptor A1 | 1 |
| 19317449 | 10.1021/jm801456g | Adenosine receptor A2a | 1 |
| 19317449 | 10.1021/jm801456g | Adenosine receptor A2b | 1 |
| 19317449 | 10.1021/jm801456g | Adenosine receptor A3 | 1 |
| 19317449 | 10.1021/jm801456g | Unchecked | 1 |
| 19317449 | 10.1021/jm801456g | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine