Compound Detail
CHEMBL3329802
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O=C(NCC1CCN(Cc2ccc(NS(=O)(=O)Cc3ccccc3)cc2)CC1)c1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3329802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVFFPDSUQFEWIR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
4.75
ALogP
4
HBA
3
HBD
94.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 1000.0 | nM | 6.0 | 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