Compound Detail
CHEMBL313306
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OC[C@H]1O[C@@H](n2cnc3c(NN4CCOCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL313306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNTVGVURAAEEMQ-QYVSTXNMSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
386.8
MW (Da)
-1.25
ALogP
11
HBA
4
HBD
138.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.31 | 8.095 | 4.9 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.98 | 5.98 | 1040.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 4.89 | nM | 8.31 | Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA ... | - |
| Adenosine receptor A1 | Ki | = | 8.0 | nM | 8.1 | Binding affinity for Adenosine A1 receptor | - |
| Adenosine receptor A1 | Ki | = | 13.3 | nM | 7.88 | Tested for inhibition of adenosine A1 receptor binding to rat brain | - |
| Adenosine A2 receptor | Ki | = | 1040.0 | nM | 5.98 | Tested for inhibition of adenosine A2 receptor binding to rat brain | - |
| Adenosine receptor A2a | Ki | = | 1900.0 | nM | 5.72 | Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10177-9 | Adenosine receptor A1 | 2 |
| - | 10.1016/S0960-894X(01)80737-X | Adenosine receptor A1 | 1 |
| - | 10.1016/S0960-894X(01)80737-X | Adenosine A2 receptor | 1 |
| - | 10.1016/S0960-894X(01)80737-X | No relevant target | 1 |
| - | 10.1016/S0960-894X(97)10177-9 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine