Compound Detail
CHEMBL86985
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COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL86985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMJAKJXRBBTEDQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
618.2
MW (Da)
2.82
ALogP
9
HBA
2
HBD
134.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 6.94 | 6.94 | 116.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 116.0 | nM | 6.94 | Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed ... | 12801225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12801225 | 10.1021/jm0307887 | 5-hydroxytryptamine receptor 4 | 2 |
Data from ChEMBL 36 via Core Engine