Compound Detail
CHEMBL4126274
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CCOC(=O)c1ccc(N2C(=O)C(O)=C(NC(=O)c3ccc(OC)cc3)C2c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4126274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTIJFIZCRLQXMJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
4.16
ALogP
6
HBA
2
HBD
105.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 1370.0 | nM | 5.86 | 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