Compound Detail
CHEMBL417706
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Basic Information
| ChEMBL ID | CHEMBL417706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZWNYGIFEAIRIB-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
3.75
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.46
IC50 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | Ki | 8.46 | 8.4333 | 3.5 | 3 |
| NG108-15 CHEMBL613828 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 3.5 | nM | 8.46 | Binding affinity for 5-hydroxytryptamine 3 receptor from rat cortex using [3H]BR... | 7629808 |
| Serotonin 3 (5-HT3) receptor | Ki | = | 3.467 | nM | 8.46 | Rat 5-hydroxytryptamine 3 receptor (5-HT3) antagonist | 9622544 |
| Serotonin 3 (5-HT3) receptor | Ki | = | 4.2 | nM | 8.38 | Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor (5-HT 3 ... | 10229626 |
| NG108-15 | IC50 | = | 4.6 | nM | 8.34 | Quantitative effect on the [14C]guanidinium accumulation in NG 108-15 cells (mou... | 10229626 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 400.0 | nM | 6.4 | Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed usin... | 7629808 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 6600.0 | nM | 5.18 | Displacement of [3H]-GR113808 from 5-HT4 receptor of guinea pig striatum | 7629808 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 7200.0 | nM | 5.14 | The compound was tested for their binding affinity towards 5-hydroxytryptamine 2... | 7629808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10229626 | 10.1021/jm981112s | Serotonin 3 (5-HT3) receptor | 2 |
| 7629808 | 10.1021/jm00014a021 | Serotonin 3 (5-HT3) receptor | 1 |
| 7629808 | 10.1021/jm00014a021 | 5-hydroxytryptamine receptor 4 | 1 |
| 7629808 | 10.1021/jm00014a021 | 5-hydroxytryptamine receptor 2A | 1 |
| 7629808 | 10.1021/jm00014a021 | 5-hydroxytryptamine receptor 2C | 1 |
| 7629808 | 10.1021/jm00014a021 | Sodium-dependent serotonin transporter | 1 |
| 7629808 | 10.1021/jm00014a021 | 5-hydroxytryptamine receptor 1A | 1 |
| 7629808 | 10.1021/jm00014a021 | 5-hydroxytryptamine receptor 1B | 1 |
| 9622544 | 10.1021/jm970745o | Serotonin 3 (5-HT3) receptor | 1 |
| 10229626 | 10.1021/jm981112s | NG108-15 | 1 |
Data from ChEMBL 36 via Core Engine