Compound Detail
CHEMBL4168422
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COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c(F)cn1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4168422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVHIVSPHWIVTQD-BMUDFBNSSA-M |
| Parent Compound | CHEMBL4300181 |
| Active Moiety | CHEMBL4300181 |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
5.57
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.57
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 8.57 | 7.0567 | 2.7 | 3 |
| Free fatty acid receptor 1 CHEMBL1795180 | EC50 | 8.28 | 8.28 | 5.2 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| Fu | 0.001 | - | Rattus norvegicus |
| T1/2 | 6.4 | 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 | = | 2.7 | nM | 8.57 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 5.2 | nM | 8.28 | Agonist activity at recombinant rat GPR40 expressed in CHOK1 cells assessed as i... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 243.0 | nM | 6.61 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Free fatty acid receptor 1 | EC50 | = | 1031.0 | nM | 5.99 | Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed a... | 30034601 |
| Bile salt export pump | IC50 | = | 3200.0 | nM | 5.5 | 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 | 18 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | Free fatty acid receptor 1 | 10 |
| 30034601 | 10.1021/acsmedchemlett.8b00149 | ADMET | 1 |
| 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