Compound Detail
CHEMBL3759259
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CCC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL3759259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJZHMGAZAINZPT-PZJWPPBQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.0
MW (Da)
2.40
ALogP
6
HBA
2
HBD
97.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.42
IC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | IC50 | 6.48 | 6.48 | 329.0 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL4317 | EC50 | 6.42 | 6.42 | 380.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | IC50 | = | 329.0 | nM | 6.48 | Displacement of [3H]-GR113808 from human 5-HT4 receptor expressed in African gre... | 26761776 |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 380.19 | nM | 6.42 | Agonist activity at 5-HT4 receptor in rat esophageal thoracic muscularis mucosae... | 26761776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26761776 | 10.1016/j.ejmech.2015.12.006 | 5-hydroxytryptamine receptor 4 | 2 |
| 26761776 | 10.1016/j.ejmech.2015.12.006 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26761776 | 10.1016/j.ejmech.2015.12.006 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine