Compound Detail
CHEMBL112038
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Basic Information
| ChEMBL ID | CHEMBL112038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQMARIFLTAAEKA-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
226.2
MW (Da)
2.13
ALogP
2
HBA
1
HBD
35.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 13000.0 | nM | 4.89 | Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro | 10464018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 21000.0 | nM | 4.68 | Inhibitory activity against human PNMT | 16169723 |
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 |
| 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 |
| 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 |
Data from ChEMBL 36 via Core Engine