Compound Detail
CHEMBL2387408
LINERIXIBAT 🧪 Phase III
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🧪 Phase III
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
Basic Information
| ChEMBL ID | CHEMBL2387408 |
| Name | LINERIXIBAT |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | CZGVOBIGEBDYTP-VSGBNLITSA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
20
Publications
3
Known Names
4
Indications
1
Mechanisms
Molecular Properties
546.7
MW (Da)
3.91
ALogP
7
HBA
4
HBD
142.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Ileal bile acid transporter inhibitor | INHIBITOR | Ileal sodium/bile acid cotransporter | ✓ | ✓ |
Indications
Cholestasis Pruritus Cholestasis, Intrahepatic Diabetes Mellitus, Type 2
Activity Summary
IC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ileal sodium/bile acid cotransporter CHEMBL2073686 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Ileal sodium/bile acid cotransporter CHEMBL2073708 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Ileal sodium/bile acid cotransporter CHEMBL2778 | IC50 | 7.38 | 7.375 | 42.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | - | - | Macaca fascicularis |
| Cmax | 10.98 | nM | Canis lupus familiaris |
| Cmax | 7.317 | nM | Rattus norvegicus |
| Cmax | - | 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 | = | 1.9 | nM | 8.72 | Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-... | 23678871 |
| Ileal sodium/bile acid cotransporter | IC50 | = | 2.1 | nM | 8.68 | Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H... | 23678871 |
| Ileal sodium/bile acid cotransporter | IC50 | = | 42.0 | nM | 7.38 | Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H... | 23678871 |
| Ileal sodium/bile acid cotransporter | IC50 | = | 43.0 | nM | 7.37 | 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 | Rattus norvegicus | 7 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 23678871 | 10.1021/jm400459m | Ileal sodium/bile acid cotransporter | 3 |
| 23678871 | 10.1021/jm400459m | No relevant target | 3 |
| 23678871 | 10.1021/jm400459m | Mus musculus | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 23678871 | 10.1021/jm400459m | Canis familiaris | 1 |
| 23678871 | 10.1021/jm400459m | MDCK | 1 |
| 23678871 | 10.1021/jm400459m | Cynomolgus monkey | 1 |
| 23678871 | 10.1021/jm400459m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine