Compound Detail
CHEMBL3980898
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CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H](CCC(=O)O)O4)n2)C1
Basic Information
| ChEMBL ID | CHEMBL3980898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGPQNVUVHSSUSY-BZUAXINKSA-N |
4
Targets
6
Activities
2
Assay Types
21
PK Parameters
14
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
4.14
ALogP
5
HBA
1
HBD
77.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.19
IC50 2 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 4 CHEMBL2052036 | EC50 | 8.19 | 8.18 | 6.4 | 2 |
| Free fatty acid receptor 4 CHEMBL5339 | EC50 | 7.62 | 7.54 | 24.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15057.18 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3397.3 | ng.hr.mL-1 | Mus musculus |
| AUC | 24242.48 | ng.hr.mL-1 | Macaca mulatta |
| CL | 1.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 560.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 470.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.9 | mL.min-1.kg-1 | Mus musculus |
| CL | 3400.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.33 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 150.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 93.0 | % | Rattus norvegicus |
| F | 76.0 | % | Mus musculus |
| F | 82.0 | % | Macaca mulatta |
| MRT | 4.6 | hr | Rattus norvegicus |
| MRT | 2.4 | hr | Mus musculus |
| MRT | 13.5 | hr | Macaca mulatta |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 9.8 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 4 | EC50 | = | 6.4 | nM | 8.19 | Agonist activity at mouse GPR120 expressed in CHOK1 cells assessed as increase i... | 28105282 |
| Free fatty acid receptor 4 | EC50 | = | 6.8 | nM | 8.17 | Agonist activity at mouse GPR120 expressed in human U2OS cells assessed as beta-... | 28105282 |
| Free fatty acid receptor 4 | EC50 | = | 24.0 | nM | 7.62 | Agonist activity at human GPR120 short isoform expressed in CHOK1 cells assessed... | 28105282 |
| Free fatty acid receptor 4 | EC50 | = | 35.0 | nM | 7.46 | Agonist activity at human GPR120 short isoform expressed in CHOK1 cells assessed... | 28105282 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of Nav1.5 (unknown origin) | 28105282 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of Cav1.2 (unknown origin) | 28105282 |
Literature References
Data from ChEMBL 36 via Core Engine