Compound Detail
CHEMBL4125846
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COc1cc2nc(N3CCN(C(=O)Cc4ccc5ccccc5c4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4125846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMYABLZXUMAVKE-LOSJGSFVSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.58
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.93
Kd 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 8.93 | 8.93 | 1.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.65 | 8.65 | 2.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 6.87 | 6.87 | 134.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 1.175 | nM | 8.93 | Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Ki | = | 2.239 | nM | 8.65 | Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in... | 29784274 |
| Alpha-1A adrenergic receptor | Ki | = | 16.98 | nM | 7.77 | Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Kd | = | 134.9 | nM | 6.87 | Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta ... | 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