Compound Detail
CHEMBL538788
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Basic Information
| ChEMBL ID | CHEMBL538788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUMNWTDJUBAXIX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL331981 |
| Active Moiety | CHEMBL331981 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
237.7
MW (Da)
0.79
ALogP
5
HBA
1
HBD
45.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.54
Ki 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL4744 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.54 | 6.05 | 290.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.56 | 5.56 | 2780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 240.0 | nM | 6.62 | Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogena... | 1359141 |
| Unchecked | Kd | = | 290.0 | nM | 6.54 | Displacement of [3H]clonidine from alpha-2-adrenergic receptor of calf neocortic... | 6298426 |
| Unchecked | Kd | = | 2780.0 | nM | 5.56 | Displacement of [3H]prazosin from alpha-1-adrenergic receptor of calf neocortica... | 6298426 |
| Unchecked | Ki | = | 2780.0 | nM | 5.56 | Binding affinity against Alpha-1 adrenergic receptor of calf cerebral cortex hom... | 1359141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6298426 | 10.1021/jm00357a009 | Unchecked | 3 |
| 1359141 | 10.1021/jm00099a012 | Unchecked | 1 |
| 1359141 | 10.1021/jm00099a012 | Alpha-2A adrenergic receptor | 1 |
| 1359141 | 10.1021/jm00099a012 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine