Compound Detail
CHEMBL157955
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Basic Information
| ChEMBL ID | CHEMBL157955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXGCVSXSSWZTMU-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
2.58
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.93
Ki 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | EC50 | 7.93 | 7.93 | 11.8 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 7.56 | 7.56 | 27.5 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.57 | 6.57 | 269.1 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.56 | 6.56 | 275.4 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | EC50 | = | 11.75 | nM | 7.93 | Agonist activity at human adrenoceptor aplha 2A expressed in CHO cells assessed ... | 22341244 |
| Alpha-2C adrenergic receptor | EC50 | = | 27.54 | nM | 7.56 | Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed ... | 22341244 |
| Alpha-2A adrenergic receptor | Ki | = | 31.62 | nM | 7.5 | Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in C... | 22341244 |
| Alpha-2B adrenergic receptor | Ki | = | 269.15 | nM | 6.57 | Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in C... | 22341244 |
| Alpha-2C adrenergic receptor | Ki | = | 275.42 | nM | 6.56 | Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in C... | 22341244 |
| Alpha-2B adrenergic receptor | EC50 | = | 1000.0 | nM | 6.0 | 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-2A adrenergic receptor | 3 |
| 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 |
| 1967650 | 10.1021/jm00164a024 | Rattus norvegicus | 2 |
| 1967650 | 10.1021/jm00164a024 | No relevant target | 1 |
| 1967650 | 10.1021/jm00164a024 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine