Compound Detail
CHEMBL4543019
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CCOP(=O)(OCC)C1(c2ccc(OC)cc2)N=CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21
Basic Information
| ChEMBL ID | CHEMBL4543019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDWWNCVFGFGGFX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.9
MW (Da)
4.80
ALogP
7
HBA
0
HBD
94.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.87 | 7.87 | 13.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 13.49 | nM | 7.87 | Displacement of [3H]2-BFI from I2IR in human brain frontal cortex incubated for ... | 32150414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32150414 | 10.1021/acs.jmedchem.9b02080 | Unchecked | 2 |
| 32150414 | 10.1021/acs.jmedchem.9b02080 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine