Compound Detail
CHEMBL414191
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Basic Information
| ChEMBL ID | CHEMBL414191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJVGTCBDNXHFEB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
349.9
MW (Da)
3.35
ALogP
6
HBA
1
HBD
44.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.62 | 6.46 | 240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 140.0 | nM | 6.85 | In vitro binding affinity was measured as the inhibition of [3H]WB-4101 binding ... | 3016265 |
| Adrenergic receptor alpha-2 | Ki | = | 240.0 | nM | 6.62 | In vitro binding affinity was measured as the inhibition of [3H]clonidine bindin... | 3016265 |
| Adrenergic receptor alpha-2 | Ki | = | 500.0 | nM | 6.3 | Inhibition of [3H]idazoxan binding to alpha-2 adrenergic receptor of rat cortica... | 3016265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3016265 | 10.1021/jm00158a013 | Adrenergic receptor alpha-2 | 2 |
| 3016265 | 10.1021/jm00158a013 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine