Compound Detail
CHEMBL4127483
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CCCN(CCC)c1nc(N2CCN(C(=O)c3ccco3)[C@H]3CCCC[C@H]32)nc2cc(OC)c(OC)cc12
Basic Information
| ChEMBL ID | CHEMBL4127483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGMSQKAWALUURX-XZOQPEGZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
5.14
ALogP
8
HBA
0
HBD
84.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.65 | 7.65 | 22.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 0.302 | nM | 9.52 | Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Ki | = | 5.129 | nM | 8.29 | Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in... | 29784274 |
| Alpha-1A adrenergic receptor | Ki | = | 22.39 | nM | 7.65 | Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in... | 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