Compound Detail
CHEMBL2012689
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CCOc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL2012689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDUSZIZNEWLDTB-GHVWTTSJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
415.9
MW (Da)
2.40
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.82 | 7.82 | 15.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 15.2 | nM | 7.82 | Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expres... | 21858244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21858244 | 10.1021/ml200114q | Adenosine receptor A3 | 1 |
| 21858244 | 10.1021/ml200114q | Adenosine receptor A2a | 1 |
| 21858244 | 10.1021/ml200114q | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine