Compound Detail
CHEMBL301116
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C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCOc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL301116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYYHDUJAMGVCKM-YBVULOPDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
2.80
ALogP
9
HBA
3
HBD
123.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.33 | 6.33 | 473.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 473.0 | nM | 6.33 | Binding affinity at rat Adenosine A1 receptor in the absence of GTP | 11960496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960496 | 10.1021/jm0110439 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine