Compound Detail
CHEMBL407179
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CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL407179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCNXLDXCCDAYCZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
4.48
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.5
Ki 2 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.61 | 7.61 | 24.6 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.5 | 7.5 | 31.6 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.58 | 6.58 | 263.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Kd | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 24.55 | nM | 7.61 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Unchecked | Kd | = | 31.62 | nM | 7.5 | Antagonist activity at adenosine A2B receptor in guinea pig thoracic aorta smoot... | 18226909 |
| Adenosine receptor A2a | Ki | = | 263.03 | nM | 6.58 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO... | 18226909 |
| Adenosine receptor A2a | Kd | = | 398.11 | nM | 6.4 | 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 | 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