Compound Detail
CHEMBL43304
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Basic Information
| ChEMBL ID | CHEMBL43304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCIRQPUTPHXDOS-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
5.01
ALogP
5
HBA
0
HBD
45.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.06
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | Ki | 8.06 | 8.06 | 8.8 | 1 |
| NG108-15 CHEMBL613828 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 8.8 | nM | 8.06 | Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor (5-HT 3 ... | 10229626 |
| NG108-15 | IC50 | = | 9.0 | nM | 8.05 | Quantitative effect on the [14C]guanidinium accumulation in NG 108-15 cells (mou... | 10229626 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 31.0 | nM | 7.51 | Binding affinity against 5-hydroxytryptamine 2C receptor of rat cortex | 10229626 |
| Sodium-dependent serotonin transporter | Ki | = | 1100.0 | nM | 5.96 | Binding affinity towards Serotonin transporter was determined in rat forebrain m... | 10229626 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 4100.0 | nM | 5.39 | Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus tiss... | 10229626 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 7600.0 | nM | 5.12 | Binding affinity against 5-hydroxytryptamine 1B receptor of rat striatum | 10229626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10229626 | 10.1021/jm981112s | Serotonin 3 (5-HT3) receptor | 2 |
| 10229626 | 10.1021/jm981112s | NG108-15 | 1 |
| 10229626 | 10.1021/jm981112s | 5-hydroxytryptamine receptor 1A | 1 |
| 10229626 | 10.1021/jm981112s | 5-hydroxytryptamine receptor 1B | 1 |
| 10229626 | 10.1021/jm981112s | 5-hydroxytryptamine receptor 2A | 1 |
| 10229626 | 10.1021/jm981112s | 5-hydroxytryptamine receptor 2C | 1 |
| 10229626 | 10.1021/jm981112s | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine