Compound Detail
CHEMBL294223
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CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)(c5ccccc5)CC4)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL294223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHADJLJUOVTRKS-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
5.09
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.26
Kd 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.26 | 8.255 | 5.5 | 2 |
| Unchecked CHEMBL612545 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.17 | 6.17 | 676.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.45 | 5.45 | 3548.1 | 1 |
| Adenosine receptor A2a CHEMBL302 | Kd | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 5.5 | nM | 8.26 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2b | Ki | = | 5.623 | nM | 8.25 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Unchecked | Kd | = | 10.0 | nM | 8.0 | Antagonist activity at adenosine A2B receptor in guinea pig thoracic aorta smoot... | 18226909 |
| Adenosine receptor A1 | Ki | = | 676.08 | nM | 6.17 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 18226909 |
| Adenosine receptor A2a | Ki | = | 3548.13 | nM | 5.45 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO... | 18226909 |
| Adenosine receptor A2a | Kd | = | 7943.28 | nM | 5.1 | Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta smooth... | 18226909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226909 | 10.1016/j.bmc.2008.01.002 | Unchecked | 4 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2b | 3 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2a | 3 |
| 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