Compound Detail
CHEMBL177621
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Basic Information
| ChEMBL ID | CHEMBL177621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBUDQLKRZPRPFD-UHFFFAOYSA-N |
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
340.3
MW (Da)
1.90
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 7.77 | 6.9783 | 17.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 17.0 | nM | 7.77 | Inhibition of human PNMT K57A mutant | 17845018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 35.0 | nM | 7.46 | Inhibition of wild type human PNMT | 17845018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 220.0 | nM | 6.66 | In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-... | 15771426 |
| Phenylethanolamine N-methyltransferase | Ki | = | 220.0 | nM | 6.66 | In vitro binding affinity against human phenylethanolamine N-Methyltransferase | 15634007 |
| Phenylethanolamine N-methyltransferase | Ki | = | 220.0 | nM | 6.66 | Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-tra... | 15317460 |
| Phenylethanolamine N-methyltransferase | Ki | = | 220.0 | nM | 6.66 | Binding affinity to human PNMT expressed in Escherichia coli by radiochemical as... | 16942016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17845018 | 10.1021/jm0703385 | Phenylethanolamine N-methyltransferase | 2 |
| 15771426 | 10.1021/jm049594x | Phenylethanolamine N-methyltransferase | 1 |
| 15771426 | 10.1021/jm049594x | Alpha-2A adrenergic receptor | 1 |
| 15771426 | 10.1021/jm049594x | Unchecked | 1 |
| 15634007 | 10.1021/jm049368n | Phenylethanolamine N-methyltransferase | 1 |
| 15634007 | 10.1021/jm049368n | Adrenergic receptor alpha-2 | 1 |
| 15634007 | 10.1021/jm049368n | Unchecked | 1 |
| 15317460 | 10.1021/jm0400653 | Phenylethanolamine N-methyltransferase | 1 |
| 15317460 | 10.1021/jm0400653 | Adrenergic receptor alpha-2 | 1 |
| 15317460 | 10.1021/jm0400653 | Unchecked | 1 |
| 15317460 | 10.1021/jm0400653 | No relevant target | 1 |
| 16942016 | 10.1021/jm060466d | Unchecked | 1 |
| 16942016 | 10.1021/jm060466d | Adrenergic receptor alpha-2 | 1 |
| 16942016 | 10.1021/jm060466d | Phenylethanolamine N-methyltransferase | 1 |
| 17845018 | 10.1021/jm0703385 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine