Compound Detail
CHEMBL3642152
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O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3642152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKLWYFLDTCIMJQ-HVMNINKTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
382.3
MW (Da)
-1.15
ALogP
12
HBA
3
HBD
166.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.97 | 7.97 | 10.6 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.7 | 5.7 | 2020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 10.6 | nM | 7.97 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
| Adenosine receptor A1 | Ki | = | 10.6 | nM | 7.97 | Radioligand Binding Assay: Membranes for radioligand binding experiments are pre... | - |
| Adenosine receptor A3 | Ki | = | 2020.0 | nM | 5.7 | Binding Assay: The affinities of selected Purine Derivatives for the adenosine A... | - |
Data from ChEMBL 36 via Core Engine