Compound Detail
CHEMBL164413
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Basic Information
| ChEMBL ID | CHEMBL164413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIRXHPTUPCUXTR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
2.22
ALogP
6
HBA
2
HBD
81.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.8
EC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 1.6 | nM | 8.8 | Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D rece... | 10052976 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 2.0 | nM | 8.7 | Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hyd... | 10052976 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 36.0 | nM | 7.44 | Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... | 10052976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052976 | 10.1021/jm980569z | 5-hydroxytryptamine receptor 1D | 3 |
| 10052976 | 10.1021/jm980569z | 5-hydroxytryptamine receptor 1B | 1 |
| 10052976 | 10.1021/jm980569z | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
Data from ChEMBL 36 via Core Engine