Compound Detail
CHEMBL428605
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COc1cc(OCC(=O)N2CCN(c3ccccc3)CC2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL428605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSSFLQDIZXHZCC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
1.97
ALogP
8
HBA
1
HBD
101.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.49 | 7.49 | 32.4 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.27 | 6.27 | 537.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.15 | 5.15 | 7079.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 32.36 | nM | 7.49 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A1 | Ki | = | 537.03 | nM | 6.27 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 18226909 |
| Adenosine receptor A2a | Ki | = | 7079.46 | nM | 5.15 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO... | 18226909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A1 | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2b | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2a | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Unchecked | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine