Compound Detail
CHEMBL308042
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Basic Information
| ChEMBL ID | CHEMBL308042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTSMKZTVZAMTDB-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
2.97
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.96
EC50 1 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Adrenergic receptor alpha CHEMBL2095203 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 6.86 | 6.86 | 138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.1 | nM | 8.96 | Binding affinity towards human 5-hydroxytryptamine 1D receptor using [3H]5-HT tr... | 9632357 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 37.0 | nM | 7.43 | Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT tr... | 9632357 |
| Adrenergic receptor alpha | Ki | = | 65.0 | nM | 7.19 | Binding affinity towards Alpha-1 adrenergic receptor | 9632357 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 138.0 | nM | 6.86 | Tested for 5-hydroxytryptamine 1D like receptor-mediated vascular effect in rabb... | 9632357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9632357 | 10.1021/jm970513p | 5-hydroxytryptamine receptor 1D | 4 |
| 9632357 | 10.1021/jm970513p | 5-hydroxytryptamine receptor 1B | 3 |
| 9632357 | 10.1021/jm970513p | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 9632357 | 10.1021/jm970513p | Adrenergic receptor alpha | 1 |
| 9632357 | 10.1021/jm970513p | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine