Compound Detail
CHEMBL2087337
VELUSETRAG 🧪 Phase II
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🧪 Phase II
CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL2087337 |
| Name | VELUSETRAG |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | HXLOHDZQBKCUCR-WOZUAGRISA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
18
Publications
2
Known Names
3
Indications
1
Mechanisms
Molecular Properties
504.6
MW (Da)
1.56
ALogP
7
HBA
2
HBD
112.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Serotonin 4 (5-HT4) receptor agonist | AGONIST | 5-hydroxytryptamine receptor 4 | ✓ | ✓ |
Indications
Gastroparesis Intestinal Pseudo-Obstruction Alzheimer Disease
Activity Summary
EC50 3 meas. best 9.2
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 9.2 | 8.75 | 0.6 | 2 |
| 5-hydroxytryptamine receptor 4 CHEMBL5017 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 7.7 | 7.7 | 19.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 460.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 317.05 | nM | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| T1/2 | 90.0 | hr | Rattus norvegicus |
| T1/2 | 12.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | EC50 | = | 0.631 | nM | 9.2 | Agonist activity at 5HT4c receptor expressed in cells at 100-fold physiological ... | 22959244 |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 5.012 | nM | 8.3 | Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells a... | 22959244 |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at 5HT4 receptor in guinea pig colonic longitudinal muscle/myen... | 22959244 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 19.95 | nM | 7.7 | Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in ... | 22959244 |
Literature References
Data from ChEMBL 36 via Core Engine