Compound Detail
CHEMBL4125981
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COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4125981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJHDZOUCRDBUGM-RTWAWAEBSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.00
ALogP
8
HBA
1
HBD
103.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.42
Kd 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 6.62 | 6.62 | 239.9 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 6.11 | 6.11 | 776.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 0.3802 | nM | 9.42 | Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Ki | = | 3.981 | nM | 8.4 | Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in... | 29784274 |
| Alpha-1A adrenergic receptor | Ki | = | 5.495 | nM | 8.26 | Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Kd | = | 239.88 | nM | 6.62 | Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta ... | 29784274 |
| Alpha-1A adrenergic receptor | Kd | = | 776.25 | nM | 6.11 | Antagonist activity at alpha1A adrenergic receptor in Wistar rat prostatic rat v... | 29784274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29784274 | 10.1016/j.bmc.2018.05.023 | Unchecked | 6 |
| 29784274 | 10.1016/j.bmc.2018.05.023 | Alpha-1A adrenergic receptor | 2 |
| 29784274 | 10.1016/j.bmc.2018.05.023 | Alpha-1B adrenergic receptor | 2 |
| 29784274 | 10.1016/j.bmc.2018.05.023 | Alpha-1D adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine