Compound Detail
CHEMBL351303
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OC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL351303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYBNKBNKUCJAOT-UQBPGWFLSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
2.94
ALogP
6
HBA
3
HBD
82.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
EC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 1.4 | nM | 8.85 | Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... | 10052975 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 1.8 | nM | 8.74 | Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... | 10052975 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 165.0 | nM | 6.78 | Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... | 10052975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052975 | 10.1021/jm9805687 | 5-hydroxytryptamine receptor 1D | 2 |
| 10052975 | 10.1021/jm9805687 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 2 |
| 10052975 | 10.1021/jm9805687 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine