Compound Detail
CHEMBL358218
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O=C(NC1CCCC1)OC[C@H]1OC(n2cnc3c(NC4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL358218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXPGMHLDKKABEK-WFIMNSBASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.9
MW (Da)
0.97
ALogP
11
HBA
4
HBD
152.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.3
Ki 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 6.65 | 6.65 | 226.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 226.0 | nM | 6.65 | Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell me... | 14698198 |
| Cavia porcellus | EC50 | = | 5000.0 | nM | 5.3 | Agonist-induced SH prolongation in guinea pig isolated heart was determined; 3-5... | 14698198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698198 | 10.1016/j.bmcl.2003.09.094 | Adenosine receptor A1 | 2 |
| 14698198 | 10.1016/j.bmcl.2003.09.094 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine