Compound Detail
CHEMBL4534068
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O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4534068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQWAXBJBNBKJNE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
642.6
MW (Da)
2.77
ALogP
11
HBA
1
HBD
177.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.57 | 7.535 | 27.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 27.0 | nM | 7.57 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 27427902 |
| P2X purinoceptor 7 | IC50 | = | 32.0 | nM | 7.5 | Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human... | 27427902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 7 | 2 |
Data from ChEMBL 36 via Core Engine