Compound Detail
CHEMBL91780
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CCCOc1nc(NN2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL91780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCBXJRXEANYVPH-LSCFUAHRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
0.04
ALogP
11
HBA
4
HBD
138.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 400.0 | nM | 6.4 | Tested for inhibition of adenosine A1 receptor binding to rat brain | - |
| Adenosine A2 receptor | Ki | = | 2700.0 | nM | 5.57 | Tested for inhibition of adenosine A2 receptor binding to rat brain | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 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 |
Data from ChEMBL 36 via Core Engine