Compound Detail
CHEMBL2387419
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CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CO)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
Basic Information
| ChEMBL ID | CHEMBL2387419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJYFZOBQWMLBBJ-BBVWWWHTSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.04
ALogP
7
HBA
4
HBD
125.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter CHEMBL2778 | IC50 | 7.23 | 7.23 | 59.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 47.56 | nM | Rattus norvegicus |
| Cmax | 23.78 | nM | Rattus norvegicus |
| T1/2 | 8.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter | IC50 | = | 59.0 | nM | 7.23 | Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H... | 23678871 |
| Ileal sodium/bile acid cotransporter | IC50 | = | 59.0 | nM | 7.23 | Inhibition Assay: On the day of the uptake experiment, 10 mM HEPES was added to ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23678871 | 10.1021/jm400459m | Ileal sodium/bile acid cotransporter | 3 |
| 23678871 | 10.1021/jm400459m | Mus musculus | 2 |
| 23678871 | 10.1021/jm400459m | Rattus norvegicus | 2 |
| 23678871 | 10.1021/jm400459m | ADMET | 1 |
| 23678871 | 10.1021/jm400459m | Intestine | 1 |
| 23678871 | 10.1021/jm400459m | MDCK | 1 |
Data from ChEMBL 36 via Core Engine