Compound Detail
CHEMBL177861
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Basic Information
| ChEMBL ID | CHEMBL177861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKWVXNMBQJTJOS-UHFFFAOYSA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
272.4
MW (Da)
0.97
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 5.85 | 5.85 | 1400.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 1400.0 | nM | 5.85 | In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-... | 15771426 |
| Phenylethanolamine N-methyltransferase | Ki | = | 1400.0 | nM | 5.85 | In vitro binding affinity against human phenylethanolamine N-Methyltransferase | 15634007 |
| Phenylethanolamine N-methyltransferase | Ki | = | 1400.0 | nM | 5.85 | Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-tra... | 15317460 |
| Phenylethanolamine N-methyltransferase | Ki | = | 1400.0 | nM | 5.85 | Binding affinity to human PNMT expressed in Escherichia coli by radiochemical as... | 16942016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine