Compound Detail
CHEMBL116913
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Basic Information
| ChEMBL ID | CHEMBL116913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEOCEXSTLLSYBV-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
339.8
MW (Da)
1.53
ALogP
5
HBA
2
HBD
76.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.53
EC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL4317 | Ki | 7.53 | 7.53 | 29.7 | 2 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 7.27 | 7.27 | 53.2 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | Ki | 7.27 | 7.27 | 53.2 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 29.7 | nM | 7.53 | Tested for potency against 5-hydroxytryptamine 4 receptor agonist in rat brain | 12540230 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 29.7 | nM | 7.53 | Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as r... | - |
| 5-hydroxytryptamine receptor 3A | Ki | = | 53.2 | nM | 7.27 | Tested for 5-hydroxytryptamine 3 receptor agonist activity | 12540230 |
| Serotonin 3 (5-HT3) receptor | Ki | = | 53.2 | nM | 7.27 | Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 as r... | - |
| Unchecked | EC50 | = | 69.0 | nM | 7.16 | Tested for potency against electrically stimulated myenteric plexus | 12540230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12540230 | 10.1021/jm020099f | 5-hydroxytryptamine receptor 4 | 1 |
| 12540230 | 10.1021/jm020099f | Unchecked | 1 |
| 12540230 | 10.1021/jm020099f | 5-hydroxytryptamine receptor 3A | 1 |
| - | 10.1016/0960-894X(95)00115-A | Serotonin 3 (5-HT3) receptor | 1 |
| - | 10.1016/0960-894X(95)00115-A | 5-hydroxytryptamine receptor 4 | 1 |
| - | 10.1016/0960-894X(95)00115-A | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine