Compound Detail
CHEMBL2113159
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COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)NCCNC(=O)C2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL2113159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCLXXRNUKCYFDY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
737.7
MW (Da)
2.85
ALogP
12
HBA
4
HBD
187.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 7.43 | 7.43 | 37.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 37.0 | nM | 7.43 | 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