Compound Detail
CHEMBL169328
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Basic Information
| ChEMBL ID | CHEMBL169328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNHPVNBKLQWBKH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
274.4
MW (Da)
3.84
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 8.15 | 7.165 | 7.1 | 2 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 4.0 | nM | 8.4 | Binding affinity towards 5-hydroxytryptamine 1A receptor | 2965244 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 7.1 | nM | 8.15 | Binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]- 1-(4-bromo-2... | 2965244 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 655.0 | nM | 6.18 | Binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]- ketanserin a... | 2965244 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1800.0 | nM | 5.75 | Evaluated for binding affinity towards 5-hydroxytryptamine 1B receptor | 2965244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2965244 | 10.1021/jm00399a031 | Rattus norvegicus | 23 |
| 2965244 | 10.1021/jm00399a031 | Serotonin 2 (5-HT2) receptor | 2 |
| 2965244 | 10.1021/jm00399a031 | 5-hydroxytryptamine receptor 1A | 1 |
| 2965244 | 10.1021/jm00399a031 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine