Compound Detail
CHEMBL358227
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C/N=C(\S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL358227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIKWQOXYQCYEDN-VVLOMEKLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.9
MW (Da)
0.23
ALogP
11
HBA
4
HBD
136.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.29
Ki 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 71.0 | nM | 7.15 | Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell me... | 14698198 |
| Cavia porcellus | EC50 | = | 510.0 | nM | 6.29 | Agonist-induced SH prolongation in guinea pig isolated heart was determined; 0.5... | 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 | ADMET | 2 |
| 14698198 | 10.1016/j.bmcl.2003.09.094 | Cavia porcellus | 1 |
| 14698198 | 10.1016/j.bmcl.2003.09.094 | Adenosine receptors; A1 & A2a | 1 |
| 14698198 | 10.1016/j.bmcl.2003.09.094 | Adenosine receptors; A1 & A2b | 1 |
| 14698198 | 10.1016/j.bmcl.2003.09.094 | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine