Compound Detail
CHEMBL260692
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Cc1ccc(N2CCN(C(=O)C(C)Oc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL260692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUMNNJUDXBYJQN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
2.66
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.74 | 8.72 | 1.8 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.41 | 6.41 | 389.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 1.82 | nM | 8.74 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2b | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2a | Ki | = | 389.05 | nM | 6.41 | 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 A2b | 2 |
| 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 A1 | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine