Compound Detail
CHEMBL1242818
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COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CCCC3=O)(c3ccccc3)O2)CC1
Basic Information
| ChEMBL ID | CHEMBL1242818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXYDEEZYQMLTIS-WXVAWEFUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
2.62
ALogP
7
HBA
0
HBD
71.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.49 | 7.49 | 32.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.33 | 7.33 | 46.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.162 | nM | 8.5 | Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeL... | 20605276 |
| Alpha-1A adrenergic receptor | Ki | = | 6.607 | nM | 8.18 | Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expre... | 20605276 |
| Alpha-1D adrenergic receptor | Ki | = | 32.36 | nM | 7.49 | Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expr... | 20605276 |
| Alpha-1B adrenergic receptor | Ki | = | 46.77 | nM | 7.33 | 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