Compound Detail
CHEMBL318928
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COc1ccc(-c2cnn(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL318928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJLRXPIBFWXVOO-NVQRDWNXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
-0.12
ALogP
12
HBA
4
HBD
166.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.72 | 6.485 | 190.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 190.0 | nM | 6.72 | Receptor binding affinity for the adenosine A2A receptor was determined using [3... | 12270178 |
| Adenosine receptor A2a | Ki | = | 190.0 | nM | 6.72 | Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expr... | 15341491 |
| Adenosine receptor A2a | Ki | = | 560.0 | nM | 6.25 | Receptor binding affinity for the adenosine A2A receptor were determined using [... | 12270178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270178 | 10.1016/s0960-894x(02)00609-1 | Adenosine receptor A2a | 2 |
| 15341491 | 10.1021/jm049682h | Adenosine receptor A3 | 1 |
| 15341491 | 10.1021/jm049682h | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine