Compound Detail
CHEMBL604636
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COc1cccc(CNc2nc(Cl)nc3c2ncn3C2O[C@H](c3ccon3)[C@H](O)[C@@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL604636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STCNICLTUMOWJH-ONXYJPLBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
458.9
MW (Da)
2.08
ALogP
11
HBA
3
HBD
140.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 31.0 | nM | 7.51 | Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... | 10212125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212125 | 10.1021/jm981090+ | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine