Compound Detail
CHEMBL3093187
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Basic Information
| ChEMBL ID | CHEMBL3093187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKBQHBXRXWGQIZ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
5.36
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.01 | 6.01 | 980.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.2 | nM | 9.7 | Binding affinity to human 5HT4R | 24128816 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 4.2 | nM | 8.38 | Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes | 24128816 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 190.0 | nM | 6.72 | Binding affinity to human 5HT2B | 24128816 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 980.0 | nM | 6.01 | Binding affinity to human 5HT2C | 24128816 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 2600.0 | nM | 5.58 | Binding affinity to human 5HT3 | 24128816 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 8700.0 | nM | 5.06 | Binding affinity to human 5HT2A | 24128816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 4 | 5 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 7 | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 6 | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 5A | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 3A | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 2C | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 2B | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 2A | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 1E | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 1D | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 1B | 1 |
| 24128816 | 10.1016/j.bmc.2013.08.061 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine