Compound Detail
CHEMBL39493
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL39493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZJMQTZQSNUDNV-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
190.1
MW (Da)
3.01
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.14 | 7.14 | 72.0 | 1 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 7.05 | 6.34 | 90.0 | 3 |
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 72.0 | nM | 7.14 | Binding affinity to human PNMT-S-adenosyl-L-methionine complex | 16279783 |
| Phenylethanolamine N-methyltransferase | Ki | = | 90.0 | nM | 7.05 | Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT) | 15261273 |
| Phenylethanolamine N-methyltransferase | Ki | = | 560.0 | nM | 6.25 | Inhibitory constant against bovine phenylethanolamine N-methyl-transferase | 11412985 |
| Phenylethanolamine N-methyltransferase | Ki | = | 810.0 | nM | 6.09 | Inhibitory constant against human phenylethanolamine N-methyl-transferase over-e... | 11412985 |
| Phenylethanolamine N-methyltransferase | Ki | = | 1330.0 | nM | 5.88 | Binding affinity to human free PNMT | 16279783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11412985 | 10.1016/s0960-894x(01)00245-1 | Phenylethanolamine N-methyltransferase | 2 |
| 11412985 | 10.1016/s0960-894x(01)00245-1 | Unchecked | 1 |
| 15261273 | 10.1016/j.bmcl.2004.06.009 | Phenylethanolamine N-methyltransferase | 1 |
| 16279783 | 10.1021/jm050568o | Phenylethanolamine N-methyltransferase | 1 |
| 16279783 | 10.1021/jm050568o | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine