Compound Detail
CHEMBL114112
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Basic Information
| ChEMBL ID | CHEMBL114112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCKKCDRMGKXQDK-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.3
MW (Da)
3.31
ALogP
6
HBA
1
HBD
74.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 10.1
Ki 2 meas. best 9.7
EC50 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 4 (5-HT4) receptor CHEMBL2696 | Kd | 10.1 | 10.1 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL4317 | Kd | 9.52 | 9.52 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 4 (5-HT4) receptor | Kd | = | 0.08 | nM | 10.1 | Binding affinity to 5HT4 receptor in pig striatal membranes | 24157369 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes | 20812727 |
| 5-hydroxytryptamine receptor 4 | Kd | = | 0.3 | nM | 9.52 | Binding affinity to 5HT4 receptor in rat striatal membranes | 24157369 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in H... | 20812727 |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at 5HT4 receptor expressed in HEK293/L9 cells by cAMP assay | 20812727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20812727 | 10.1021/jm100668r | 5-hydroxytryptamine receptor 4 | 4 |
| 12540230 | 10.1021/jm020099f | 5-hydroxytryptamine receptor 4 | 1 |
| 24157369 | 10.1016/j.bmcl.2013.09.097 | 5-hydroxytryptamine receptor 4 | 1 |
| 24157369 | 10.1016/j.bmcl.2013.09.097 | Serotonin 4 (5-HT4) receptor | 1 |
Data from ChEMBL 36 via Core Engine