Compound Detail
CHEMBL242508
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COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@@H]3CCCC[C@@H]32)o1
Basic Information
| ChEMBL ID | CHEMBL242508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPZGDVOCTNSNRN-DLBZAZTESA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
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 human adrenergic alpha-1b receptor expressed i... | 17276073 |
| Alpha-1D adrenergic receptor | Ki | = | 3.631 | nM | 8.44 | Displacement of [3H]prazosin from human adrenergic alpha-1d receptor expressed i... | 17276073 |
| Alpha-1A adrenergic receptor | Ki | = | 27.54 | nM | 7.56 | Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed i... | 17276073 |
| Alpha-1D adrenergic receptor | Kd | = | 89.13 | nM | 7.05 | Antagonist activity against adrenergic Alpha-1D receptor in rat thoracic aorta a... | 17276073 |
| Alpha-1A adrenergic receptor | Kd | = | 141.25 | nM | 6.85 | Antagonist activity against adrenergic alpha-1A receptor in rat prostatic vas de... | 17276073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17276073 | 10.1016/j.bmc.2007.01.028 | Alpha-1A adrenergic receptor | 2 |
| 17276073 | 10.1016/j.bmc.2007.01.028 | Alpha-1B adrenergic receptor | 2 |
| 17276073 | 10.1016/j.bmc.2007.01.028 | Alpha-1D adrenergic receptor | 2 |
| 17276073 | 10.1016/j.bmc.2007.01.028 | Unchecked | 2 |
| 17276073 | 10.1016/j.bmc.2007.01.028 | Alpha adrenergic receptor 1A and 1B | 1 |
| 17276073 | 10.1016/j.bmc.2007.01.028 | Alpha adrenergic receptor 1A and 1D | 1 |
| 17276073 | 10.1016/j.bmc.2007.01.028 | Adrenergic receptors; alpha-1 A & B | 1 |
| 17276073 | 10.1016/j.bmc.2007.01.028 | Alpha adrenergic receptor (1a and 1d) | 1 |
Data from ChEMBL 36 via Core Engine