Compound Detail
CHEMBL2261606
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COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL2261606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHQZAGFDSDUQIS-APTPAJQOSA-N |
| Parent Compound | CHEMBL3138929 |
| Active Moiety | CHEMBL3138929 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
3.40
ALogP
8
HBA
1
HBD
107.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.06
Kd 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.63 | 7.63 | 23.4 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 7.04 | 7.04 | 91.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 0.871 | nM | 9.06 | Displacement of [3H]prazosin from Homo sapiens (human) alpha1B adrenergic recept... | - |
| Alpha-1D adrenergic receptor | Ki | = | 4.786 | nM | 8.32 | Displacement of [3H]prazosin from Homo sapiens (human) alpha1D adrenergic recept... | - |
| Alpha-1A adrenergic receptor | Ki | = | 23.44 | nM | 7.63 | Displacement of [3H]prazosin from Homo sapiens (human) alpha1A adrenergic recept... | - |
| Alpha-1D adrenergic receptor | Kd | = | 91.2 | nM | 7.04 | Competitive antagonist activity at alpha1D adrenergic receptor in Rattus norvegi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-004-0024-8 | Unchecked | 6 |
| - | 10.1007/s00044-004-0024-8 | Alpha-1D adrenergic receptor | 2 |
| - | 10.1007/s00044-004-0024-8 | Alpha-1B adrenergic receptor | 2 |
| - | 10.1007/s00044-004-0024-8 | Alpha-1A adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine