Compound Detail
CHEMBL433108
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Basic Information
| ChEMBL ID | CHEMBL433108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRSJCQNPOIIGRR-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
4.35
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.8
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 6.2 | nM | 8.21 | Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... | 10377215 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 16.0 | nM | 7.8 | Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... | 10377215 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 1800.0 | nM | 5.75 | Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... | 10377215 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 5100.0 | nM | 5.29 | Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... | 10377215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377215 | 10.1021/jm981133m | 5-hydroxytryptamine receptor 1D | 3 |
| 10377215 | 10.1021/jm981133m | 5-hydroxytryptamine receptor 1B | 3 |
| 10377215 | 10.1021/jm981133m | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
Data from ChEMBL 36 via Core Engine