Compound Detail
CHEMBL400331
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CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@](C)(O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL400331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGQWTKXFYWFENM-VYIFLUPWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
0.17
ALogP
11
HBA
4
HBD
152.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 6.03 | 6.03 | 930.0 | 1 |
| A1 adenosine receptor CHEMBL1075029 | Ki | 5.41 | 5.41 | 3879.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 930.0 | nM | 6.03 | Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane | 17933541 |
| A1 adenosine receptor | Ki | = | 3879.0 | nM | 5.41 | Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane | 17933541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17933541 | 10.1016/j.bmc.2007.09.035 | Adenosine receptor A1 | 2 |
| 17933541 | 10.1016/j.bmc.2007.09.035 | A1 adenosine receptor | 2 |
Data from ChEMBL 36 via Core Engine