Compound Detail
CHEMBL331970
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Basic Information
| ChEMBL ID | CHEMBL331970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUCPSPVEDZDFNM-HXUWFJFHSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
4.50
ALogP
5
HBA
2
HBD
61.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.46
EC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 9.46 | 9.43 | 0.3 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.82 | 8.355 | 1.5 | 2 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 7.46 | 7.46 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.35 | nM | 9.46 | Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... | 9357514 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.4 | nM | 9.4 | Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor... | 10585208 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 1.5 | nM | 8.82 | Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... | 9357514 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 13.0 | nM | 7.89 | Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-... | 10585208 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 35.0 | nM | 7.46 | Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... | 9357514 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 35.0 | nM | 7.46 | Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stabl... | 10585208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10585208 | 10.1021/jm9910021 | 5-hydroxytryptamine receptor 1D | 3 |
| 9357514 | 10.1021/jm9704558 | 5-hydroxytryptamine receptor 1D | 2 |
| 9357514 | 10.1021/jm9704558 | 5-hydroxytryptamine receptor 1B | 1 |
| 9357514 | 10.1021/jm9704558 | Unchecked | 1 |
| 9357514 | 10.1021/jm9704558 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 10585208 | 10.1021/jm9910021 | 5-hydroxytryptamine receptor 1B | 1 |
| 10585208 | 10.1021/jm9910021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine