Compound Detail
CHEMBL198733
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Basic Information
| ChEMBL ID | CHEMBL198733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUNSQJRRQYAGFC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
2.27
ALogP
3
HBA
1
HBD
55.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | Ki | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phenylethanolamine N-methyltransferase | Ki | = | 4600.0 | nM | 5.34 | Inhibitory activity against human PNMT | 16169723 |
| Adrenergic receptor alpha-2 | Ki | = | 36000.0 | nM | 4.44 | Displacement of [3H]clonidine from Adrenergic alpha-2 receptor | 16169723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16169723 | 10.1016/j.bmcl.2005.08.033 | Phenylethanolamine N-methyltransferase | 1 |
| 16169723 | 10.1016/j.bmcl.2005.08.033 | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine