Compound Detail
CHEMBL390453
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Basic Information
| ChEMBL ID | CHEMBL390453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDCPLILTPUVNOR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
208.3
MW (Da)
2.36
ALogP
2
HBA
1
HBD
35.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.23 | 6.23 | 590.0 | 1 |
| Phenylethanolamine N-methyltransferase CHEMBL4617 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 590.0 | nM | 6.23 | Displacement of [3H]clonidine from adrenergic alpha2 receptor in Sprague-Dawley ... | 17126018 |
| Phenylethanolamine N-methyltransferase | Ki | = | 2300.0 | nM | 5.64 | Binding affinity to human PNMT | 17126018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17126018 | 10.1016/j.bmc.2006.11.010 | Adrenergic receptor alpha-2 | 2 |
| 17126018 | 10.1016/j.bmc.2006.11.010 | Phenylethanolamine N-methyltransferase | 1 |
| 17126018 | 10.1016/j.bmc.2006.11.010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine