Compound Detail
CHEMBL357055
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O[C@@H]1[C@@H](CO/C(S)=N/C2CCCCC2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL357055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSESPDVPHOWLJZ-AETFFUPWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
1.28
ALogP
11
HBA
4
HBD
136.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 6.6 | 6.6 | 253.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 253.0 | nM | 6.6 | Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell me... | 14698198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698198 | 10.1016/j.bmcl.2003.09.094 | Adenosine receptor A1 | 2 |
Data from ChEMBL 36 via Core Engine