Compound Detail
CHEMBL429512
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CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccc(OC)cc5)CC4)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL429512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSWCYOLXLXYNKI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
3.90
ALogP
7
HBA
1
HBD
98.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.04 | 8.04 | 9.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 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 | = | 9.12 | nM | 8.04 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 18226909 |
| Adenosine receptor A2a | Ki | = | 398.11 | nM | 6.4 | 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 | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A3 | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2b | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Unchecked | 1 |
| 18226909 | 10.1016/j.bmc.2008.01.002 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine