Compound Detail
CHEMBL95450
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Basic Information
| ChEMBL ID | CHEMBL95450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVQUOOXMNLIXQB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
165.2
MW (Da)
1.67
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 4.03 | 4.03 | 93000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 2000.0 | nM | 5.7 | Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT) | 11495596 |
| Adrenergic receptor alpha-2 | Ki | = | 93000.0 | nM | 4.03 | Binding affinity to alpha-2 adrenergic receptor by displacement of [3H]clonidine | 11495596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11495596 | 10.1021/jm010147g | Phenylethanolamine N-methyltransferase | 1 |
| 11495596 | 10.1021/jm010147g | Adrenergic receptor alpha-2 | 1 |
| 11495596 | 10.1021/jm010147g | Unchecked | 1 |
| 11495596 | 10.1021/jm010147g | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine