Compound Detail
CHEMBL4533687
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CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)C21
Basic Information
| ChEMBL ID | CHEMBL4533687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNJHTCJTNVXPMX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
5.79
ALogP
7
HBA
0
HBD
94.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.96 | 6.96 | 109.7 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.43 | 5.43 | 3715.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 109.65 | nM | 6.96 | Displacement of [3H]2-BFI from I2IR in human brain frontal cortex incubated for ... | 32150414 |
| Alpha-2A adrenergic receptor | Ki | = | 3715.35 | nM | 5.43 | Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incuba... | 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