Compound Detail
CHEMBL4584526
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O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4584526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYJBEXMRTQXCSY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
5.25
ALogP
9
HBA
0
HBD
137.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.83 | 8.455 | 1.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 1.49 | nM | 8.83 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 27427902 |
| P2X purinoceptor 7 | IC50 | = | 8.29 | nM | 8.08 | 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