Compound Detail
CHEMBL2387397
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CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
Basic Information
| ChEMBL ID | CHEMBL2387397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFSXTWRAEJMNPX-JWQCQUIFSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
3.67
ALogP
6
HBA
3
HBD
104.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter CHEMBL2073686 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Ileal sodium/bile acid cotransporter CHEMBL2073708 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Ileal sodium/bile acid cotransporter CHEMBL2778 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 56.89 | nM | Rattus norvegicus |
| Cmax | 2.107 | nM | Rattus norvegicus |
| T1/2 | 12.0 | 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 | = | 0.2 | nM | 9.7 | Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-... | 23678871 |
| Ileal sodium/bile acid cotransporter | IC50 | = | 0.3 | nM | 9.52 | Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H... | 23678871 |
| Ileal sodium/bile acid cotransporter | IC50 | = | 4.0 | nM | 8.4 | 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 | Rattus norvegicus | 7 |
| 23678871 | 10.1021/jm400459m | Ileal sodium/bile acid cotransporter | 3 |
| 23678871 | 10.1021/jm400459m | No relevant target | 2 |
| 23678871 | 10.1021/jm400459m | Mus musculus | 2 |
| 23678871 | 10.1021/jm400459m | ADMET | 1 |
| 23678871 | 10.1021/jm400459m | MDCK | 1 |
| 23678871 | 10.1021/jm400459m | Intestine | 1 |
Data from ChEMBL 36 via Core Engine