Compound Detail
CHEMBL2261607
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COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@H]3CCCC[C@@H]32)o1.Cl
Basic Information
| ChEMBL ID | CHEMBL2261607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYZGMCKAPNYCEI-QJHJCNPRSA-N |
| Parent Compound | CHEMBL3138856 |
| Active Moiety | CHEMBL3138856 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
3.10
ALogP
9
HBA
1
HBD
116.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.06
Kd 2 meas. best 7.05
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 | 8.44 | 8.44 | 3.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.56 | 7.56 | 27.5 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 7.05 | 7.05 | 89.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 6.85 | 6.85 | 141.2 | 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 | = | 3.631 | nM | 8.44 | Displacement of [3H]prazosin from Homo sapiens (human) alpha1D adrenergic recept... | - |
| Alpha-1A adrenergic receptor | Ki | = | 27.54 | nM | 7.56 | Displacement of [3H]prazosin from Homo sapiens (human) alpha1A adrenergic recept... | - |
| Alpha-1D adrenergic receptor | Kd | = | 89.13 | nM | 7.05 | Competitive antagonist activity at alpha1D adrenergic receptor in Rattus norvegi... | - |
| Alpha-1A adrenergic receptor | Kd | = | 141.25 | nM | 6.85 | Competitive antagonist activity at alpha1A 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