Compound Detail
CHEMBL361072
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CNc1nc(-n2cc(-c3nc4ccccc4o3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL361072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSXCOMFDJBNLDD-XZHXJBAPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
0.47
ALogP
13
HBA
4
HBD
169.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.0 | nM | 8.7 | Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expr... | 15341491 |
| Adenosine receptor A2a | Ki | = | 2500.0 | nM | 5.6 | Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expr... | 15341491 |
| Adenosine receptor A1 | Ki | = | 2600.0 | nM | 5.58 | Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed ... | 15341491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341491 | 10.1021/jm049682h | Adenosine receptor A3 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptor A1 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptor A2a | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptors; A1 & A3 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine