Compound Detail
CHEMBL4159416
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COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4159416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKKPXKSTHSLXDI-WYQQXALMSA-M |
| Parent Compound | CHEMBL4300796 |
| Active Moiety | CHEMBL4300796 |
3
Targets
6
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
6.78
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.96
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.96 | 7.8225 | 1.1 | 4 |
| Free fatty acid receptor 1 CHEMBL1795180 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.1 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| Fu | 0.005 | - | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 1 | EC50 | = | 1.1 | nM | 8.96 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 1.2 | nM | 8.92 | Agonist activity at recombinant rat GPR40 expressed in CHOK1 cells assessed as i... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 2.6 | nM | 8.59 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 127.0 | nM | 6.9 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 146.0 | nM | 6.84 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Bile salt export pump | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human BSEP expressed in baculovirus infected Sf9 insect cell membr... | 30034601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Free fatty acid receptor 1 | 10 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Rattus norvegicus | 8 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | ADMET | 3 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Bile salt export pump | 1 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | No relevant target | 1 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Free fatty acid receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine