Compound Detail
CHEMBL3968947
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Basic Information
| ChEMBL ID | CHEMBL3968947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGXVJHYCASUBMZ-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
374.7
MW (Da)
5.15
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.68
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.05
IC50 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 4 CHEMBL2052036 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| Free fatty acid receptor 4 CHEMBL5339 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
| Free fatty acid receptor 1 CHEMBL4422 | EC50 | 5.98 | 5.98 | 1042.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.76 | 4.76 | 17430.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.48 | 4.48 | 32970.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2380.0 | nM | Mus musculus |
| F | 45.0 | % | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| Vd | 1.86 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Free fatty acid receptor 4 | EC50 | = | 9.0 | nM | 8.05 | Agonist activity at mouse GPR120 expressed in CHOK1 cells measured after 60 mins... | 27815121 |
| Free fatty acid receptor 4 | EC50 | = | 57.0 | nM | 7.24 | Agonist activity at human GPR120 expressed in CHOK1 cells measured after 60 mins... | 27815121 |
| Free fatty acid receptor 1 | EC50 | = | 1042.0 | nM | 5.98 | Agonist activity at human GPR40 measured after 60 mins by IP1-HTRF assay | 27815121 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 17430.0 | nM | 4.76 | Inhibition of Nav1.5 (unknown origin) | 27815121 |
| Cytochrome P450 2C9 | IC50 | = | 32970.0 | nM | 4.48 | Inhibition of CYP2C9 (unknown origin) | 27815121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27815121 | 10.1016/j.bmcl.2016.10.054 | ADMET | 5 |
| 27815121 | 10.1016/j.bmcl.2016.10.054 | Free fatty acid receptor 4 | 4 |
| 27815121 | 10.1016/j.bmcl.2016.10.054 | Free fatty acid receptor 1 | 2 |
| 27815121 | 10.1016/j.bmcl.2016.10.054 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 27815121 | 10.1016/j.bmcl.2016.10.054 | Sodium channel protein type 5 subunit alpha | 1 |
| 27815121 | 10.1016/j.bmcl.2016.10.054 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27815121 | 10.1016/j.bmcl.2016.10.054 | Cytochrome P450 3A4 | 1 |
| 27815121 | 10.1016/j.bmcl.2016.10.054 | Cytochrome P450 2D6 | 1 |
| 27815121 | 10.1016/j.bmcl.2016.10.054 | Cytochrome P450 2C9 | 1 |
| 27815121 | 10.1016/j.bmcl.2016.10.054 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine