Compound Detail
CHEMBL371718
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COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNC(=O)CCCCCCCCCCC(=O)NCCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL371718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEBWFSLBSVUCNK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
906.0
MW (Da)
7.53
ALogP
12
HBA
4
HBD
187.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 8.05 | 7.9 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 9.0 | nM | 8.05 | Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells | 17676726 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 18.0 | nM | 7.75 | Binding affinity for 5-HT4 receptor using [3H]GR-113808 | 16190749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17676726 | 10.1021/jm070552t | 5-hydroxytryptamine receptor 4 | 3 |
| 16190749 | 10.1021/jm050234z | 5-hydroxytryptamine receptor 4 | 2 |
Data from ChEMBL 36 via Core Engine