Compound Detail
CHEMBL5094084
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COc1ccc(C(=O)N2CCN(c3c(Nc4cccc5ncccc45)c(=O)c3=O)CC2c2ccccc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5094084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWJIEXHVBIFHNI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
4.30
ALogP
8
HBA
1
HBD
101.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 6.65 | 6.65 | 223.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 223.87 | nM | 6.65 | Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reducti... | 34571173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34571173 | 10.1016/j.ejmech.2021.113838 | P2X purinoceptor 7 | 1 |
Data from ChEMBL 36 via Core Engine