Compound Detail
CHEMBL72995
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Basic Information
| ChEMBL ID | CHEMBL72995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBTUHMKOYJCXOJ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
306.2
MW (Da)
2.15
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.19
EC50 2 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.19 | 6.19 | 645.6 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 6.08 | 6.08 | 831.8 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.49 | 5.49 | 3235.9 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.42 | 5.42 | 3801.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.3 | 5.3 | 5011.9 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | EC50 | 4.8 | 4.8 | 15848.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 645.65 | nM | 6.19 | Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) ce... | - |
| Alpha-2C adrenergic receptor | EC50 | = | 831.76 | nM | 6.08 | Alpha-2C adrenergic receptor agonistic potency as inhibition of forskolin-stimul... | - |
| Alpha-2B adrenergic receptor | Ki | = | 3235.94 | nM | 5.49 | Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells ... | - |
| Alpha-2A adrenergic receptor | Ki | = | 3801.89 | nM | 5.42 | Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) ce... | - |
| Alpha-1D adrenergic receptor | Ki | = | 5011.87 | nM | 5.3 | Binding affinity for human Alpha-1D adrenergic receptor from cultured LM(tk-) ce... | - |
| Alpha-2A adrenergic receptor | EC50 | = | 15848.93 | nM | 4.8 | Alpha-2A adrenergic receptor agonistic potency as inhibition of forskolin-stimul... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00391-6 | Alpha-2A adrenergic receptor | 3 |
| - | 10.1016/0960-894X(95)00391-6 | Alpha-2B adrenergic receptor | 3 |
| - | 10.1016/0960-894X(95)00391-6 | Alpha-2C adrenergic receptor | 3 |
| - | 10.1016/0960-894X(95)00391-6 | Alpha-1A adrenergic receptor | 1 |
| - | 10.1016/0960-894X(95)00391-6 | Alpha-1B adrenergic receptor | 1 |
| - | 10.1016/0960-894X(95)00391-6 | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine