Compound Detail
CHEMBL40081
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Basic Information
| ChEMBL ID | CHEMBL40081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYOIEPOOLGXPIW-UHFFFAOYSA-N |
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
190.2
MW (Da)
1.54
ALogP
2
HBA
1
HBD
35.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 5.96 | 5.9125 | 1100.0 | 4 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 1100.0 | nM | 5.96 | Affinity for bovine Phenylethanolamine N-Methyltransferase | 10479290 |
| Phenylethanolamine N-methyltransferase | Ki | = | 1100.0 | nM | 5.96 | In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). | 10543879 |
| Phenylethanolamine N-methyltransferase | Ki | = | 1100.0 | nM | 5.96 | Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT) | 11495596 |
| Phenylethanolamine N-methyltransferase | Ki | = | 1700.0 | nM | 5.77 | Inhibitory constant against bovine phenylethanolamine N-methyl-transferase | 11412985 |
| Phenylethanolamine N-methyltransferase | Ki | = | 2600.0 | nM | 5.58 | Inhibitory constant against human phenylethanolamine N-methyl-transferase over-e... | 11412985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479290 | 10.1021/jm990045e | Adrenergic receptor alpha-2 | 2 |
| 11412985 | 10.1016/s0960-894x(01)00245-1 | Phenylethanolamine N-methyltransferase | 2 |
| 10479290 | 10.1021/jm990045e | Phenylethanolamine N-methyltransferase | 1 |
| 10479290 | 10.1021/jm990045e | No relevant target | 1 |
| 11412985 | 10.1016/s0960-894x(01)00245-1 | Unchecked | 1 |
| 10543879 | 10.1021/jm990086a | Phenylethanolamine N-methyltransferase | 1 |
| 10543879 | 10.1021/jm990086a | Adrenergic receptor alpha-2 | 1 |
| 10543879 | 10.1021/jm990086a | Unchecked | 1 |
| 11495596 | 10.1021/jm010147g | Phenylethanolamine N-methyltransferase | 1 |
| 11495596 | 10.1021/jm010147g | Adrenergic receptor alpha-2 | 1 |
| 11495596 | 10.1021/jm010147g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine