Compound Detail
CHEMBL4127078
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CCCCCC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)[C@@H]2CCCC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4127078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGGIGJAIAGZDRS-RBUKOAKNSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
3.77
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.04
Kd 1 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 6.81 | 6.81 | 154.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 0.912 | nM | 9.04 | Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Ki | = | 3.715 | nM | 8.43 | Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in... | 29784274 |
| Alpha-1A adrenergic receptor | Ki | = | 5.754 | nM | 8.24 | Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Kd | = | 154.88 | nM | 6.81 | 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