Compound Detail
CHEMBL337101
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Basic Information
| ChEMBL ID | CHEMBL337101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBZIPLZZCYHKRT-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.5
MW (Da)
3.27
ALogP
6
HBA
0
HBD
36.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.5
IC50 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | IC50 | 8.44 | 8.315 | 3.6 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 3.162 | nM | 8.5 | The compound was tested for the binding affinity against 5-hydroxytryptamine 3 r... | 10543880 |
| Serotonin 3 (5-HT3) receptor | IC50 | = | 3.6 | nM | 8.44 | Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor from rat cortica... | 10543880 |
| Serotonin 3 (5-HT3) receptor | IC50 | = | 6.4 | nM | 8.19 | The compound was tested for binding affinity against 5-hydroxytryptamine 3 recep... | 10543880 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1584.89 | nM | 5.8 | The compound was tested for the binding affinity against 5-hydroxytryptamine 2A ... | 10543880 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 3981.07 | nM | 5.4 | The compound was tested for the binding affinity against 5-hydroxytryptamine 1B ... | 10543880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10543880 | 10.1021/jm990151g | Serotonin 3 (5-HT3) receptor | 3 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 1A | 1 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 1B | 1 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 2A | 1 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 2C | 1 |
| 10543880 | 10.1021/jm990151g | 5-hydroxytryptamine receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine