Compound Detail
CHEMBL2113291
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COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCN(CCCc2ccc(CCCN(CCCC(=O)NC3CCCCC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
Basic Information
| ChEMBL ID | CHEMBL2113291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSRMAEQAJPCJKX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
955.7
MW (Da)
8.72
ALogP
11
HBA
3
HBD
182.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 34.0 | nM | 7.47 | Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells | 17676726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17676726 | 10.1021/jm070552t | 5-hydroxytryptamine receptor 4 | 3 |
Data from ChEMBL 36 via Core Engine