Compound Detail
CHEMBL159802
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CC(C)CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
Basic Information
| ChEMBL ID | CHEMBL159802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJTNXFHSPVCTSU-NEWSRXKRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
2.78
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.04 | 5.04 | 9120.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 6.761 | nM | 8.17 | Binding affinity to alpha-2 adrenergic receptor determined by measurement of [3H... | 1671705 |
| Adrenergic receptor alpha-1 | Ki | = | 9120.11 | nM | 5.04 | Binding affinity to alpha-1 adrenergic receptor determined by measurement of [3H... | 1671705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1671705 | 10.1021/jm00106a036 | Adrenergic receptor alpha-2 | 3 |
| 1671705 | 10.1021/jm00106a036 | Adrenergic receptor alpha-1 | 1 |
| 1671705 | 10.1021/jm00106a036 | Adrenergic receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine