Compound Detail
CHEMBL441679
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Basic Information
| ChEMBL ID | CHEMBL441679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUVHGKJGZBXGED-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
237.3
MW (Da)
2.56
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 2900.0 | nM | 5.54 | In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-... | 9888838 |
| Adrenergic receptor alpha-2 | Ki | = | 27000.0 | nM | 4.57 | In vitro inhibitory activity against Alpha-2 adrenergic receptor using [3H]cloni... | 9888838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091706 | 10.1016/s0960-894x(99)00022-0 | Phenylethanolamine N-methyltransferase | 1 |
| 10091706 | 10.1016/s0960-894x(99)00022-0 | Adrenergic receptor alpha-2 | 1 |
| 9888838 | 10.1021/jm980429p | Phenylethanolamine N-methyltransferase | 1 |
| 9888838 | 10.1021/jm980429p | Adrenergic receptor alpha-2 | 1 |
| 9888838 | 10.1021/jm980429p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine