Compound Detail
CHEMBL194685
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CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3cc[n+](C)cc3)cc2)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL194685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYFDSLTWBOUPLH-ROJLCIKYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
565.8
MW (Da)
5.80
ALogP
5
HBA
1
HBD
70.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter CHEMBL2778 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | - | nM | Rattus norvegicus |
| Cmax | - | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter | IC50 | = | 0.75 | nM | 9.12 | In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby ... | 16134951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16134951 | 10.1021/jm0402162 | ADMET | 4 |
| 16134951 | 10.1021/jm0402162 | Ileal sodium/bile acid cotransporter | 1 |
Data from ChEMBL 36 via Core Engine