Compound Detail
CHEMBL176112
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Basic Information
| ChEMBL ID | CHEMBL176112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTBGBMPLINFTBQ-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
352.8
MW (Da)
2.15
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 8.85 | 7.665 | 1.4 | 4 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 4.28 | 4.28 | 53000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 1.4 | nM | 8.85 | Inhibition of human PNMT K57A mutant | 17845018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 39.0 | nM | 7.41 | Inhibition of wild type human PNMT | 17845018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 63.0 | nM | 7.2 | In vitro binding affinity against human phenylethanolamine N-Methyltransferase | 15634007 |
| Phenylethanolamine N-methyltransferase | Ki | = | 63.0 | nM | 7.2 | Binding affinity to human PNMT expressed in Escherichia coli by radiochemical as... | 16942016 |
| Adrenergic receptor alpha-2 | Ki | = | 53000.0 | nM | 4.28 | In vitro inhibition of [3H]clonidine from alpha-2 adrenergic receptor of rat cor... | 15634007 |
| Adrenergic receptor alpha-2 | Ki | = | 53000.0 | nM | 4.28 | Displacement of [3H]clonidine from Sprague-Dawley rat cortex adrenergic alpha 2 ... | 16942016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17845018 | 10.1021/jm0703385 | Phenylethanolamine N-methyltransferase | 2 |
| 15634007 | 10.1021/jm049368n | Phenylethanolamine N-methyltransferase | 1 |
| 15634007 | 10.1021/jm049368n | Adrenergic receptor alpha-2 | 1 |
| 15634007 | 10.1021/jm049368n | Unchecked | 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