Compound Detail
CHEMBL259580
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CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL259580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLHFRTFEGMLRBP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.97
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.9
Ki 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.9 | 7.9 | 12.6 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.82 | 7.82 | 15.1 | 1 |
| Adenosine receptor A2a CHEMBL302 | Kd | 6.63 | 6.63 | 234.4 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.33 | 6.33 | 467.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 12.59 | nM | 7.9 | Antagonist activity at adenosine A2B receptor in guinea pig thoracic aorta smoot... | 18226909 |
| Adenosine receptor A2b | Ki | = | 15.14 | nM | 7.82 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2a | Kd | = | 234.42 | nM | 6.63 | Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta smooth... | 18226909 |
| Adenosine receptor A2a | Ki | = | 467.74 | nM | 6.33 | 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 A2a | 3 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2b | 2 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Unchecked | 2 |
| 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