Compound Detail
CHEMBL4448591
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Basic Information
| ChEMBL ID | CHEMBL4448591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIWQJAGWEWRIIP-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
4.19
ALogP
4
HBA
2
HBD
71.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 3 CHEMBL5201 | EC50 | 6.28 | 6.0667 | 524.8 | 3 |
| Free fatty acid receptor 3 CHEMBL3886125 | EC50 | 5.87 | 5.87 | 1349.0 | 1 |
| Free fatty acid receptor 3 CHEMBL3309101 | EC50 | 5.42 | 5.42 | 3801.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14416.67 | ng.hr.mL-1 | Mus musculus |
| CL | 8.45 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 20610.88 | nM | Mus musculus |
| F | 73.0 | % | Mus musculus |
| T1/2 | 1.037 | hr | Mus musculus |
| T1/2 | 1.495 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Vd | 0.759 | 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 3 | EC50 | = | 524.81 | nM | 6.28 | Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 ... | 32141297 |
| Free fatty acid receptor 3 | EC50 | = | 537.03 | nM | 6.27 | Positive allosteric modulation at human FFA3 receptor stably expressed in Flp-In... | 32141297 |
| Free fatty acid receptor 3 | EC50 | = | 1348.96 | nM | 5.87 | Agonist activity at rat FFA3 receptor | 32141297 |
| Free fatty acid receptor 3 | EC50 | = | 2238.72 | nM | 5.65 | Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 ... | 32141297 |
| Free fatty acid receptor 3 | EC50 | = | 3801.89 | nM | 5.42 | Agonist activity at mouse FFA3 receptor | 32141297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32141297 | 10.1021/acs.jmedchem.9b02036 | ADMET | 9 |
| 32141297 | 10.1021/acs.jmedchem.9b02036 | Free fatty acid receptor 3 | 7 |
| 32141297 | 10.1021/acs.jmedchem.9b02036 | Free fatty acid receptor 1 | 1 |
| 32141297 | 10.1021/acs.jmedchem.9b02036 | Free fatty acid receptor 4 | 1 |
| 32141297 | 10.1021/acs.jmedchem.9b02036 | Free fatty acid receptor 2 | 1 |
| 32141297 | 10.1021/acs.jmedchem.9b02036 | G-protein coupled receptor 84 | 1 |
| 32141297 | 10.1021/acs.jmedchem.9b02036 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
Data from ChEMBL 36 via Core Engine