Compound Detail
CHEMBL4438158
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Basic Information
| ChEMBL ID | CHEMBL4438158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKDAUWLSGDDWBI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
3.99
ALogP
6
HBA
0
HBD
85.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.11
IC50 1 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Nischarin CHEMBL3923 | IC50 | 5.87 | 5.87 | 1349.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.26 | 5.26 | 5495.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 7.762 | nM | 8.11 | Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incuba... | 32150414 |
| Nischarin | IC50 | = | 1348.96 | nM | 5.87 | Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presenc... | 32150414 |
| Unchecked | Ki | = | 5495.41 | nM | 5.26 | 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 | 1 |
| 32150414 | 10.1021/acs.jmedchem.9b02080 | Nischarin | 1 |
| 32150414 | 10.1021/acs.jmedchem.9b02080 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine