Compound Detail
CHEMBL43512
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Basic Information
| ChEMBL ID | CHEMBL43512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTTQFLVFNCITLP-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.63
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.74
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| NG108-15 CHEMBL613828 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | Ki | 6.19 | 6.19 | 640.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 1.8 | nM | 8.74 | Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor (5-HT 3 ... | 10229626 |
| NG108-15 | EC50 | = | 12.0 | nM | 7.92 | Quantitative effect on the [14C]guanidinium accumulation in NG 108-15 cells (mou... | 10229626 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 640.0 | nM | 6.19 | Binding affinity against 5-hydroxytryptamine 1B receptor of rat striatum | 10229626 |
| Sodium-dependent serotonin transporter | Ki | = | 1600.0 | nM | 5.8 | Binding affinity towards Serotonin transporter was determined in rat forebrain m... | 10229626 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 13000.0 | nM | 4.89 | Binding affinity against 5-hydroxytryptamine 2A receptor of rat pre-frontal cort... | 10229626 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 24000.0 | nM | 4.62 | Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus tiss... | 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