Compound Detail
CHEMBL312917
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C[C@@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL312917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQOFIPOEIPAISE-QHOAOGIMSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.9
MW (Da)
1.13
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.57 | 6.33 | 27.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 20.0 | nM | 7.7 | Inhibition of [3H]- (R)-P1A binding to adenosine A1 receptor | 1766003 |
| Cavia porcellus | IC50 | = | 27.0 | nM | 7.57 | Tested for agonistic potency to inhibit stimulated cAMP accumulation in isolated... | - |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Effective concentration against A2AR mediated P12 adenylatencyclase activity | 1766003 |
| Adenosine A2 receptor | Ki | = | 3000.0 | nM | 5.52 | Inhibition of [3H]- NECA binding to adenosine receptor A2 | 1766003 |
| Cavia porcellus | IC50 | = | 8200.0 | nM | 5.09 | Tested for agonistic potency to inhibit contractile force in isolated guinea pig... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80737-X | Cavia porcellus | 2 |
| 1766003 | 10.1021/jm00116a007 | Adenosine receptor A1 | 1 |
| 1766003 | 10.1021/jm00116a007 | Adenosine A2 receptor | 1 |
| 1766003 | 10.1021/jm00116a007 | Unchecked | 1 |
| 1766003 | 10.1021/jm00116a007 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine