Compound Detail
CHEMBL459366
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Basic Information
| ChEMBL ID | CHEMBL459366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASMCXXJMNPAKOU-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
190.3
MW (Da)
2.07
ALogP
3
HBA
1
HBD
24.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 7.4 | 6.76 | 40.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 40.0 | nM | 7.4 | Displacement of phenylethanolamine from human PNMT by competitive inhibition ass... | 19171483 |
| Phenylethanolamine N-methyltransferase | Ki | = | 50.0 | nM | 7.3 | Binding affinity to wild type human PNMT by liquid scintillation spectrometry in... | 19171483 |
| Phenylethanolamine N-methyltransferase | Ki | = | 2600.0 | nM | 5.58 | Binding affinity to human PNMT K57A mutant by liquid scintillation spectrometry ... | 19171483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19171483 | 10.1016/j.bmcl.2009.01.014 | Phenylethanolamine N-methyltransferase | 5 |
| 19171483 | 10.1016/j.bmcl.2009.01.014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine