Compound Detail
CHEMBL118012
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Basic Information
| ChEMBL ID | CHEMBL118012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTAVQVGDKQYPNZ-SANMLTNESA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
3.47
ALogP
6
HBA
3
HBD
82.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
EC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.89 | 8.89 | 1.3 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.77 | 8.755 | 1.7 | 2 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 6.96 | 6.95 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 1.3 | nM | 8.89 | Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... | 9357514 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 1.3 | nM | 8.89 | Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expresse... | 10585208 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 1.7 | nM | 8.77 | Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-... | 10585208 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 1.8 | nM | 8.74 | Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... | 9357514 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 110.0 | nM | 6.96 | Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expresse... | 10585208 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 114.0 | nM | 6.94 | Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... | 9357514 |
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