Compound Detail
CHEMBL4594110
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CS(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4cc(OS(=O)(=O)c5cccc6cnccc56)ccc4[nH]3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4594110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTENGWVQTRLEGO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
4.30
ALogP
8
HBA
1
HBD
139.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.15 | 7.76 | 7.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 27427902 |
| P2X purinoceptor 7 | IC50 | = | 43.0 | nM | 7.37 | 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 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 1 | 1 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 2 | 1 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 3 | 1 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | P2X purinoceptor 4 | 1 |
| 27427902 | 10.1021/acs.jmedchem.5b01690 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine