Compound Detail
CHEMBL3919973
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Basic Information
| ChEMBL ID | CHEMBL3919973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUJVPELCYCESAP-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
20
PK Parameters
20
Publications
0
Known Names
Molecular Properties
405.8
MW (Da)
5.49
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.72
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.48
Ki 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Free fatty acid receptor 4 CHEMBL2052036 | EC50 | 7.48 | 7.375 | 33.0 | 2 |
| Free fatty acid receptor 4 CHEMBL5339 | EC50 | 7.18 | 6.48 | 66.0 | 3 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.23 | 6.23 | 590.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7102.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5925.26 | ng.hr.mL-1 | Mus musculus |
| AUC | 1866.86 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 3530.81 | ng.hr.mL-1 | Macaca mulatta |
| CL | 2.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 9.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.7 | mL.min-1.kg-1 | Macaca mulatta |
| F | 95.0 | % | Rattus norvegicus |
| F | 100.0 | % | Mus musculus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 77.0 | % | Macaca mulatta |
| MRT | 3.0 | hr | Rattus norvegicus |
| MRT | 26.5 | hr | Mus musculus |
| MRT | 10.5 | hr | Canis lupus familiaris |
| MRT | 10.1 | hr | Macaca mulatta |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 18.1 | hr | Mus musculus |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
| T1/2 | 9.1 | 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 | = | 33.0 | nM | 7.48 | Agonist activity at mouse GPR120 expressed in CHOK1 cells assessed as induction ... | 28105274 |
| Free fatty acid receptor 4 | EC50 | = | 54.0 | nM | 7.27 | Agonist activity at mouse GPR120 expressed in U2OS cells assessed as induction o... | 28105274 |
| Free fatty acid receptor 4 | EC50 | = | 66.0 | nM | 7.18 | Agonist activity at ARMS2-PK2 -tagged human GPR120 short isoform expressed in CH... | 28105274 |
| Free fatty acid receptor 4 | EC50 | = | 98.0 | nM | 7.01 | Agonist activity at human GPR120 short isoform expressed in CHOK1 cells assessed... | 28105274 |
| D(3) dopamine receptor | Ki | = | 590.54 | nM | 6.23 | PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... | - |
| Free fatty acid receptor 4 | EC50 | = | 5665.36 | nM | 5.25 | GPCR PRESTO-Tango dose-response in agonist mode with target: FFAR4 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28105274 | 10.1021/acsmedchemlett.6b00360 | ADMET | 28 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 24 |
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 6 |
| 28105274 | 10.1021/acsmedchemlett.6b00360 | Molecular identity unknown | 6 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| 28105274 | 10.1021/acsmedchemlett.6b00360 | NON-PROTEIN TARGET | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
Data from ChEMBL 36 via Core Engine