Compound Detail
CHEMBL175519
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Basic Information
| ChEMBL ID | CHEMBL175519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBGYNMHUJANUFW-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
0.92
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.55
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 3.28 | 3.28 | 520000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | IC50 | = | 28.0 | nM | 7.55 | Inhibition of PNMT | 18457385 |
| Phenylethanolamine N-methyltransferase | Ki | = | 28.0 | nM | 7.55 | In vitro binding affinity against human phenylethanolamine N-Methyltransferase | 15634007 |
| Unchecked | Ki | = | 520000.0 | nM | 3.28 | Inhibition of adrenergic alpha2 receptor | 18457385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18457385 | 10.1021/jm8000373 | Unchecked | 2 |
| 15634007 | 10.1021/jm049368n | Phenylethanolamine N-methyltransferase | 1 |
| 15634007 | 10.1021/jm049368n | Adrenergic receptor alpha-2 | 1 |
| 15634007 | 10.1021/jm049368n | Unchecked | 1 |
| 18457385 | 10.1021/jm8000373 | Phenylethanolamine N-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine