Compound Detail
CHEMBL4127171
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COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccc(F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4127171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTZZYSRCOLIWLL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
471.4
MW (Da)
5.64
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 360.0 | nM | 6.44 | Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed a... | 29805055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29805055 | 10.1016/j.bmcl.2017.04.060 | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine