Compound Detail
CHEMBL222701
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Nc1nc(N2CCN3C[C@@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
Basic Information
| ChEMBL ID | CHEMBL222701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYFAKYCVMRPFBH-PXNSSMCTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
2.89
ALogP
11
HBA
1
HBD
123.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 36.0 | nM | 7.44 | Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane | 15566292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566292 | 10.1021/jm0494321 | Adenosine receptor A2a | 1 |
| 15566292 | 10.1021/jm0494321 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine