Compound Detail
CHEMBL1242724
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COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CCC3=O)(c3ccccc3)O2)CC1
Basic Information
| ChEMBL ID | CHEMBL1242724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCZSBAKXMUXIIN-HFZDXXHNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
2.23
ALogP
7
HBA
0
HBD
71.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.4 | 7.4 | 39.8 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.07 | 7.07 | 85.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 2.884 | nM | 8.54 | Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expre... | 20605276 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 5.129 | nM | 8.29 | Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeL... | 20605276 |
| Alpha-1D adrenergic receptor | Ki | = | 39.81 | nM | 7.4 | Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expr... | 20605276 |
| Alpha-1B adrenergic receptor | Ki | = | 85.11 | nM | 7.07 | Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expr... | 20605276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20605276 | 10.1016/j.ejmech.2010.05.023 | Unchecked | 7 |
| 20605276 | 10.1016/j.ejmech.2010.05.023 | 5-hydroxytryptamine receptor 1A | 3 |
| 20605276 | 10.1016/j.ejmech.2010.05.023 | Alpha-1A adrenergic receptor | 2 |
| 20605276 | 10.1016/j.ejmech.2010.05.023 | Alpha-1B adrenergic receptor | 2 |
| 20605276 | 10.1016/j.ejmech.2010.05.023 | Alpha-1D adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine