Compound Detail
CHEMBL332974
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CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)[C@H]1O.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL332974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQABKRUUFYAYFH-SWIBWIMJSA-N |
| Parent Compound | CHEMBL1184115 |
| Active Moiety | CHEMBL1184115 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
644.0
MW (Da)
6.64
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter CHEMBL2778 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter | IC50 | = | 1.6 | nM | 8.8 | In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster... | 14552767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14552767 | 10.1016/j.bmcl.2003.08.004 | Ileal sodium/bile acid cotransporter | 1 |
Data from ChEMBL 36 via Core Engine