Compound Detail
CHEMBL4531079
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COc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C#N)c4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4531079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFKLUYHZCSGRBR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
4.68
ALogP
8
HBA
0
HBD
114.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 6.51 | 6.51 | 312.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 312.0 | nM | 6.51 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 27427902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 7 | 1 |
Data from ChEMBL 36 via Core Engine