Compound Detail
CHEMBL408185
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CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL408185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVYGQOAGWHNVNS-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
3.07
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.14 | 7.99 | 7.2 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.68 | 6.34 | 208.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 7.244 | nM | 8.14 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2b | Ki | = | 14.45 | nM | 7.84 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2a | Ki | = | 208.93 | nM | 6.68 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO... | 18226909 |
| Adenosine receptor A2a | Ki | = | 1000.0 | nM | 6.0 | 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 | 2 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A3 | 2 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2b | 2 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2a | 2 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine