Compound Detail
CHEMBL38413
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Basic Information
| ChEMBL ID | CHEMBL38413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQSMVIQRTYWIED-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
3.77
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.61 | 9.45 | 0.2 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL4297 | Ki | 8.98 | 8.98 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.247 | nM | 9.61 | In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing hu... | 10229627 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.515 | nM | 9.29 | In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing hu... | 10229627 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.04 | nM | 8.98 | Receptor-linked G protein activation at 5-hydroxytryptamine receptor was determi... | 10229627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10229627 | 10.1021/jm980456f | Rattus norvegicus | 5 |
| 10229627 | 10.1021/jm980456f | 5-hydroxytryptamine receptor 1A | 2 |
| 10229627 | 10.1021/jm980456f | 5-hydroxytryptamine receptor 1D | 1 |
| 10229627 | 10.1021/jm980456f | ADMET | 1 |
Data from ChEMBL 36 via Core Engine