Compound Detail
CHEMBL1956199
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Basic Information
| ChEMBL ID | CHEMBL1956199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQPFWLZXWYXMCI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
1.46
ALogP
4
HBA
1
HBD
42.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.24
EC50 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.24 | 7.24 | 57.5 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.08 | 6.08 | 831.8 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.06 | 6.06 | 871.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 5.01 | 5.01 | 9772.4 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 57.54 | nM | 7.24 | Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in C... | 22341244 |
| Alpha-2C adrenergic receptor | Ki | = | 831.76 | nM | 6.08 | Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in C... | 22341244 |
| Alpha-2B adrenergic receptor | Ki | = | 870.96 | nM | 6.06 | Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in C... | 22341244 |
| Alpha-2C adrenergic receptor | EC50 | = | 9772.37 | nM | 5.01 | Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed ... | 22341244 |
| Alpha-2B adrenergic receptor | EC50 | = | 100000.0 | nM | 4.0 | Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed ... | 22341244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22341244 | 10.1016/j.bmc.2012.01.035 | Alpha-2B adrenergic receptor | 3 |
| 22341244 | 10.1016/j.bmc.2012.01.035 | Alpha-2C adrenergic receptor | 3 |
| 22341244 | 10.1016/j.bmc.2012.01.035 | Alpha-2A adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine