Compound Detail
CHEMBL4129291
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COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4129291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPMVBFIBOSIETN-XZOQPEGZSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
4.40
ALogP
9
HBA
1
HBD
112.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.23
Ki 3 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.82 | 9.82 | 0.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 7.23 | 7.23 | 58.9 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 6.82 | 6.82 | 151.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Kd | 6.72 | 6.72 | 190.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 0.1514 | nM | 9.82 | Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Ki | = | 0.389 | nM | 9.41 | Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in... | 29784274 |
| Alpha-1A adrenergic receptor | Ki | = | 0.871 | nM | 9.06 | Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in... | 29784274 |
| Alpha-1D adrenergic receptor | Kd | = | 58.88 | nM | 7.23 | Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta ... | 29784274 |
| Alpha-1A adrenergic receptor | Kd | = | 151.36 | nM | 6.82 | Antagonist activity at alpha1A adrenergic receptor in Wistar rat prostatic rat v... | 29784274 |
| Alpha-1B adrenergic receptor | Kd | = | 190.55 | nM | 6.72 | Antagonist activity at alpha1B adrenergic receptor in Wistar rat spleen assessed... | 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