Compound Detail
CHEMBL604626
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O=C(Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)Nc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL604626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIIGAKDAGVCDKY-DEUHNHRLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
2.38
ALogP
10
HBA
5
HBD
154.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 3.3 | nM | 8.48 | Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 recepto... | 2993623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2993623 | 10.1021/jm00147a039 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine