Compound Detail
CHEMBL331612
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Basic Information
| ChEMBL ID | CHEMBL331612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVGIRRGCWWHUON-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
3.17
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 7.82 | 7.82 | 15.0 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 7.62 | 7.62 | 24.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | IC50 | = | 15.0 | nM | 7.82 | Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... | 10052976 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 15.0 | nM | 7.82 | Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... | 9357514 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 24.0 | nM | 7.62 | Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D rece... | 10052976 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 24.0 | nM | 7.62 | Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... | 9357514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052976 | 10.1021/jm980569z | 5-hydroxytryptamine receptor 1D | 1 |
| 10052976 | 10.1021/jm980569z | 5-hydroxytryptamine receptor 1B | 1 |
| 10052976 | 10.1021/jm980569z | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 9357514 | 10.1021/jm9704558 | 5-hydroxytryptamine receptor 1D | 1 |
| 9357514 | 10.1021/jm9704558 | 5-hydroxytryptamine receptor 1B | 1 |
| 9357514 | 10.1021/jm9704558 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
Data from ChEMBL 36 via Core Engine