Compound Detail
CHEMBL495097
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Basic Information
| ChEMBL ID | CHEMBL495097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUWSYGHOSHDWCB-LPYMAVHISA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
3.01
ALogP
5
HBA
1
HBD
55.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.67
EC50 2 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.67 | 6.67 | 213.8 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.17 | 6.17 | 676.1 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.06 | 6.06 | 871.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 5.45 | 5.45 | 3548.1 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | EC50 | 4.5 | 4.5 | 31622.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 213.8 | nM | 6.67 | Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A recept... | 18578476 |
| Alpha-2C adrenergic receptor | Ki | = | 676.08 | nM | 6.17 | Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C recep... | 18578476 |
| Alpha-2B adrenergic receptor | Ki | = | 870.96 | nM | 6.06 | Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B recept... | 18578476 |
| Alpha-2C adrenergic receptor | EC50 | = | 3548.13 | nM | 5.45 | Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in ... | 18578476 |
| Alpha-2B adrenergic receptor | EC50 | = | 31622.78 | nM | 4.5 | Agonist activity at human recombinant adrenergic alpha2B receptor expressed in C... | 18578476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18578476 | 10.1021/jm800250z | Alpha-2B adrenergic receptor | 3 |
| 18578476 | 10.1021/jm800250z | Alpha-2C adrenergic receptor | 3 |
| 18578476 | 10.1021/jm800250z | Alpha-2A adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine