Compound Detail
CHEMBL4165147
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COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)ccn1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4165147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYYFJYUUBLAVKS-PDUGTDTCSA-M |
| Parent Compound | CHEMBL4301092 |
| Active Moiety | CHEMBL4301092 |
3
Targets
4
Activities
2
Assay Types
21
PK Parameters
10
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
6.18
ALogP
4
HBA
1
HBD
68.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.31
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL1795180 | EC50 | 9.31 | 9.31 | 0.5 | 1 |
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 9.1 | 8.28 | 0.8 | 2 |
| Bile salt export pump CHEMBL6020 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1065672.77 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3394091.62 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.72 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 241.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 126.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 102.0 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 223000.0 | nM | Rattus norvegicus |
| Cmax | 545000.0 | nM | Rattus norvegicus |
| F | 81.0 | % | Rattus norvegicus |
| F | 79.0 | % | Canis lupus familiaris |
| F | 64.0 | % | Macaca mulatta |
| Fu | 0.0002 | - | Rattus norvegicus |
| Fu | 0.015 | - | Canis lupus familiaris |
| Fu | 0.00071 | - | Macaca mulatta |
| T1/2 | 3.7 | hr | Rattus norvegicus |
| T1/2 | 6.9 | hr | Canis lupus familiaris |
| T1/2 | 10.0 | hr | Macaca mulatta |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 1.0 | 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 | = | 0.49 | nM | 9.31 | Agonist activity at recombinant rat GPR40 expressed in CHOK1 cells assessed as i... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 0.8 | nM | 9.1 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 35.0 | nM | 7.46 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Bile salt export pump | IC50 | = | 3500.0 | nM | 5.46 | 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 | Rattus norvegicus | 32 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Free fatty acid receptor 1 | 6 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | ADMET | 5 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Canis familiaris | 4 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Rhesus monkey | 4 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Hepatocyte | 3 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Bile salt export pump | 1 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Mus musculus | 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