Compound Detail
CHEMBL281864
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Basic Information
| ChEMBL ID | CHEMBL281864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYODEQFZAJVROF-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
212.1
MW (Da)
2.09
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 7.25 | 6.895 | 56.0 | 2 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 7.25 | 7.25 | 56.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.64 | 6.64 | 230.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 56.0 | nM | 7.25 | Binding affinity to human PNMT | 17126018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 56.0 | nM | 7.25 | Inhibition of bovine PNMT by radiochemical assay | 18024134 |
| Adrenergic receptor alpha-2 | Ki | = | 230.0 | nM | 6.64 | In vitro inhibitory activity against alpha-2 adrenergic receptor using [3H]cloni... | 9888838 |
| Adrenergic receptor alpha-2 | Ki | = | 230.0 | nM | 6.64 | Displacement of [3H]clonidine from adrenergic alpha2 receptor in Sprague-Dawley ... | 17126018 |
| Unchecked | Ki | = | 230.0 | nM | 6.64 | Displacement of [3H]clonidine from adrenergic alpha-1 receptor in Sprague-Dawley... | 18024134 |
| Phenylethanolamine N-methyltransferase | Ki | = | 290.0 | nM | 6.54 | In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methylt... | 9888838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17126018 | 10.1016/j.bmc.2006.11.010 | Adrenergic receptor alpha-2 | 2 |
| 18024134 | 10.1016/j.bmc.2007.08.066 | Unchecked | 2 |
| 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 |
| 17126018 | 10.1016/j.bmc.2006.11.010 | Phenylethanolamine N-methyltransferase | 1 |
| 17126018 | 10.1016/j.bmc.2006.11.010 | Unchecked | 1 |
| 18024134 | 10.1016/j.bmc.2007.08.066 | Phenylethanolamine N-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine