Compound Detail
CHEMBL1946788
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COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@@H]2O)CC1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1946788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZKOLFCLELHKMC-UIWKITTESA-N |
| Parent Compound | CHEMBL1962757 |
| Active Moiety | CHEMBL1962757 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
4.57
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.35 | 7.35 | 44.7 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.17 | 7.17 | 67.6 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.61 | 6.61 | 245.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.7943 | nM | 9.1 | Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in ... | 22145629 |
| Alpha-1A adrenergic receptor | Ki | = | 44.67 | nM | 7.35 | Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express... | 22145629 |
| Alpha-1D adrenergic receptor | Ki | = | 67.61 | nM | 7.17 | Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expres... | 22145629 |
| Alpha-1B adrenergic receptor | Ki | = | 245.47 | nM | 6.61 | Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor express... | 22145629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22145629 | 10.1021/jm200421e | 5-hydroxytryptamine receptor 1A | 3 |
| 22145629 | 10.1021/jm200421e | Alpha-1A adrenergic receptor | 2 |
| 22145629 | 10.1021/jm200421e | Alpha-1B adrenergic receptor | 2 |
| 22145629 | 10.1021/jm200421e | Alpha-1D adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine