Compound Detail
CHEMBL275595
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Basic Information
| ChEMBL ID | CHEMBL275595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNLSZKOFVZLVCH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
291.1
MW (Da)
2.28
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 7.16 | 6.67 | 70.0 | 2 |
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 6.68 | 6.555 | 210.0 | 2 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 70.0 | nM | 7.16 | Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT) | 15261273 |
| Phenylethanolamine N-methyltransferase | Ki | = | 210.0 | nM | 6.68 | Affinity for bovine Phenylethanolamine N-Methyltransferase | 10479290 |
| Phenylethanolamine N-methyltransferase | Ki | = | 370.0 | nM | 6.43 | Inhibitory constant against bovine phenylethanolamine N-methyl-transferase | 11412985 |
| Phenylethanolamine N-methyltransferase | Ki | = | 660.0 | nM | 6.18 | Inhibitory constant against human phenylethanolamine N-methyl-transferase over-e... | 11412985 |
| Adrenergic receptor alpha-2 | Ki | = | 7100.0 | nM | 5.15 | Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic rec... | 10479290 |
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 |
| 15261273 | 10.1016/j.bmcl.2004.06.009 | Phenylethanolamine N-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine