Compound Detail
CHEMBL256125
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Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN4CCOCC4)c3)nc(-c3ccc(C)o3)n2)n1
Basic Information
| ChEMBL ID | CHEMBL256125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAGBEEXFLABXGI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.70
ALogP
9
HBA
1
HBD
107.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... | 18329269 |
| Adenosine receptor A1 | Ki | = | 600.0 | nM | 6.22 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 18329269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18329269 | 10.1016/j.bmcl.2008.02.032 | Adenosine receptor A2a | 1 |
| 18329269 | 10.1016/j.bmcl.2008.02.032 | Adenosine receptor A1 | 1 |
| 18329269 | 10.1016/j.bmcl.2008.02.032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine