Compound Detail
CHEMBL1643881
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Basic Information
| ChEMBL ID | CHEMBL1643881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPGYKWQFGNLYIY-AWEZNQCLSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
1.61
ALogP
3
HBA
1
HBD
52.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.84
Ki 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | EC50 | 7.84 | 7.84 | 14.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.3 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A | Ki | = | 4.4 | nM | 8.36 | Binding affinity to human 5HT3A receptor | 21146988 |
| 5-hydroxytryptamine receptor 3A | EC50 | = | 14.5 | nM | 7.84 | Partial agonist activity at human 5HT3A receptor expressed in HEK293 cells asses... | 21146988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21146988 | 10.1016/j.bmcl.2010.11.080 | 5-hydroxytryptamine receptor 3A | 4 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | ADMET | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Liver microsomes | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Mus musculus | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 3A4 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 1A2 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 2B6 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 2C9 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 2C19 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | Cytochrome P450 2D6 | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | 5-hydroxytryptamine receptor 1A | 1 |
| 21146988 | 10.1016/j.bmcl.2010.11.080 | 5-hydroxytryptamine receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine