Compound Detail
CHEMBL27162
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Basic Information
| ChEMBL ID | CHEMBL27162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJFNUFCUPDECPC-UHFFFAOYSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
158.2
MW (Da)
1.20
ALogP
2
HBA
1
HBD
35.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 5.85 | 5.835 | 1400.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.82 | 5.82 | 1520.0 | 1 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 5.14 | 5.14 | 7300.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 4.94 | 4.94 | 11400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 1400.0 | nM | 5.85 | In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-... | 9888838 |
| Phenylethanolamine N-methyltransferase | Ki | = | 1500.0 | nM | 5.82 | Binding affinity to human PNMT | 17126018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 1500.0 | nM | 5.82 | Inhibition of bovine PNMT by radiochemical assay | 18024134 |
| D(3) dopamine receptor | Ki | = | 1520.0 | nM | 5.82 | Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... | 28186762 |
| Adrenergic receptor alpha-2 | Ki | = | 7300.0 | nM | 5.14 | In vitro inhibitory activity against Alpha-2 adrenergic receptor using [3H]cloni... | 9888838 |
| Adrenergic receptor alpha-2 | Ki | = | 7300.0 | nM | 5.14 | Displacement of [3H]clonidine from adrenergic alpha2 receptor in Sprague-Dawley ... | 17126018 |
| D(2) dopamine receptor | Ki | = | 11400.0 | nM | 4.94 | Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... | 28186762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28186762 | 10.1021/acs.jmedchem.6b01688 | D(2) dopamine receptor | 4 |
| 28186762 | 10.1021/acs.jmedchem.6b01688 | D(3) dopamine receptor | 4 |
| 17126018 | 10.1016/j.bmc.2006.11.010 | Adrenergic receptor alpha-2 | 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 |
| 26052807 | 10.1021/acs.jmedchem.5b00581 | D(2) dopamine receptor | 1 |
| 28186762 | 10.1021/acs.jmedchem.6b01688 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine