Compound Detail
CHEMBL112964
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Basic Information
| ChEMBL ID | CHEMBL112964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEEKNBLYJJEHJI-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
280.1
MW (Da)
3.03
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 6.28 | 6.28 | 520.0 | 2 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 5.5 | 5.5 | 3200.0 | 2 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.36 | 5.36 | 4350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 520.0 | nM | 6.28 | Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT) | 10479290 |
| Phenylethanolamine N-methyltransferase | Ki | = | 520.0 | nM | 6.28 | Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro | 10464018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 3200.0 | nM | 5.5 | Inhibitory activity against human PNMT | 16169723 |
| Phenylethanolamine N-methyltransferase | Ki | = | 3200.0 | nM | 5.5 | Inhibition of human PNMT by radiochemical assay | 18024134 |
| Alpha-2A adrenergic receptor | Ki | = | 4350.0 | nM | 5.36 | Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [... | 15686930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479290 | 10.1021/jm990045e | Adrenergic receptor alpha-2 | 2 |
| 10479290 | 10.1021/jm990045e | Phenylethanolamine N-methyltransferase | 1 |
| 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 |
| 10091706 | 10.1016/s0960-894x(99)00022-0 | Unchecked | 1 |
| 10464018 | 10.1021/jm980734a | Phenylethanolamine N-methyltransferase | 1 |
| 10464018 | 10.1021/jm980734a | Adrenergic receptor alpha-2 | 1 |
| 10464018 | 10.1021/jm980734a | Unchecked | 1 |
| 15686930 | 10.1016/j.bmcl.2004.12.013 | Adrenergic receptor alpha-2 | 1 |
| 15686930 | 10.1016/j.bmcl.2004.12.013 | Alpha-2A adrenergic receptor | 1 |
| 16169723 | 10.1016/j.bmcl.2005.08.033 | Phenylethanolamine N-methyltransferase | 1 |
| 16169723 | 10.1016/j.bmcl.2005.08.033 | Adrenergic receptor alpha-2 | 1 |
| 16169723 | 10.1016/j.bmcl.2005.08.033 | Unchecked | 1 |
| 18024134 | 10.1016/j.bmc.2007.08.066 | Phenylethanolamine N-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine