Compound Detail
CHEMBL3658914
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CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(N(C)C)cc2[C@@H](c2ccccc2)N1
Basic Information
| ChEMBL ID | CHEMBL3658914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRVNUOYKHDNAOI-FQLXRVMXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
3.97
ALogP
7
HBA
4
HBD
136.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter CHEMBL2778 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter | IC50 | = | 1.0 | nM | 9.0 | Inhibition Assay: On the day of the uptake experiment, 10 mM HEPES was added to ... | - |
Data from ChEMBL 36 via Core Engine