Compound Detail
CHEMBL135959
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Basic Information
| ChEMBL ID | CHEMBL135959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVBJVGBGWLUEOH-OAHLLOKOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
354.8
MW (Da)
3.12
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Phenylethanolamine N-methyltransferase CHEMBL2331 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 4.01 | 4.01 | 97000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 110.0 | nM | 6.96 | In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-... | 15771426 |
| Phenylethanolamine N-methyltransferase | Ki | = | 280.0 | nM | 6.55 | In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). | 10543879 |
| Adrenergic receptor alpha-2 | Ki | = | 97000.0 | nM | 4.01 | In vitro inhibition of [3H]clonidine binding at the alpha-2 adrenergic receptor. | 10543879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10543879 | 10.1021/jm990086a | Phenylethanolamine N-methyltransferase | 1 |
| 10543879 | 10.1021/jm990086a | Adrenergic receptor alpha-2 | 1 |
| 10543879 | 10.1021/jm990086a | Unchecked | 1 |
| 15771426 | 10.1021/jm049594x | Phenylethanolamine N-methyltransferase | 1 |
| 15771426 | 10.1021/jm049594x | Alpha-2A adrenergic receptor | 1 |
| 15771426 | 10.1021/jm049594x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine