Compound Detail
CHEMBL332370
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Basic Information
| ChEMBL ID | CHEMBL332370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKFWDLFFXXVSBJ-DHIUTWEWSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
417.6
MW (Da)
4.51
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter CHEMBL2073708 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Ileal sodium/bile acid cotransporter CHEMBL2073686 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Ileal sodium/bile acid cotransporter CHEMBL2778 | IC50 | 7.32 | 7.035 | 48.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 239.48 | nM | Rattus norvegicus |
| Cmax | 45.5 | 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 | = | 3.0 | nM | 8.52 | Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H... | 23678871 |
| Ileal sodium/bile acid cotransporter | IC50 | = | 22.0 | nM | 7.66 | Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-... | 23678871 |
| Ileal sodium/bile acid cotransporter | IC50 | = | 48.0 | nM | 7.32 | In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster... | 14552767 |
| Ileal sodium/bile acid cotransporter | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H... | 23678871 |
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 |
| 14552767 | 10.1016/j.bmcl.2003.08.004 | Ileal sodium/bile acid cotransporter | 1 |
| 23678871 | 10.1021/jm400459m | Intestine | 1 |
| 23678871 | 10.1021/jm400459m | MDCK | 1 |
| 23678871 | 10.1021/jm400459m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine