Compound Detail
CHEMBL29951
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Basic Information
| ChEMBL ID | CHEMBL29951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLPZOVNKHVYFCY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
576.9
MW (Da)
8.66
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.41
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 3.9 | nM | 8.41 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1D recep... | 9871775 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 6.4 | nM | 8.19 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B recep... | 9871775 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 6.8 | nM | 8.17 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1A recep... | 9871775 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 50.0 | nM | 7.3 | The intrinsic activity was evaluated for its ability to inhibit forskolin-stimul... | 9871775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871775 | 10.1016/s0960-894x(98)00222-4 | 5-hydroxytryptamine receptor 1B | 2 |
| 9871775 | 10.1016/s0960-894x(98)00222-4 | 5-hydroxytryptamine receptor 1D | 1 |
| 9871775 | 10.1016/s0960-894x(98)00222-4 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine