Compound Detail
CHEMBL3329805
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CC(C)CS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3329805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMEQXTHFPFRJNI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
4.46
ALogP
6
HBA
2
HBD
92.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 10.3 | 10.3 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.05012 | nM | 10.3 | Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell ... | 25149506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25149506 | 10.1016/j.bmcl.2014.06.083 | 5-hydroxytryptamine receptor 4 | 2 |
| 25149506 | 10.1016/j.bmcl.2014.06.083 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine