Compound Detail
CHEMBL198226
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COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2ccc3c(c2)oc2cc(CCC(=O)NC4CCN(CCOC(=O)c5cc(Cl)c(N)cc5OC)CC4)ccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL198226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCUAGYBZQCTXFV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
931.9
MW (Da)
6.81
ALogP
13
HBA
4
HBD
200.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 47.0 | nM | 7.33 | Binding affinity for 5-HT4 receptor using [3H]GR-113808 | 16190749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16190749 | 10.1021/jm050234z | 5-hydroxytryptamine receptor 4 | 2 |
Data from ChEMBL 36 via Core Engine