Compound Detail
CHEMBL20969
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Basic Information
| ChEMBL ID | CHEMBL20969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTBULQCHEUWJNV-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
161.2
MW (Da)
2.15
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.82
IC50 1 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.82 | 5.82 | 1520.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.7 | 5.7 | 1980.0 | 1 |
| Vesicular acetylcholine transporter CHEMBL4767 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1520.0 | nM | 5.82 | Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat br... | 3172131 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1980.0 | nM | 5.7 | The compound was tested for its binding affinity towards sigma receptor in guine... | 1662725 |
| Vesicular acetylcholine transporter | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of active transport of [3H]acetylcholine using purified Torpedo calif... | 2724295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3172131 | 10.1021/jm00118a018 | 5-hydroxytryptamine receptor 1A | 2 |
| 1662725 | 10.1021/jm00116a003 | Sigma non-opioid intracellular receptor 1 | 1 |
| 8831767 | 10.1021/jm9603936 | Serotonin 3 (5-HT3) receptor | 1 |
| 2724295 | 10.1021/jm00126a013 | Vesicular acetylcholine transporter | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine