Compound Detail
CHEMBL3093392
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Basic Information
| ChEMBL ID | CHEMBL3093392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBGRERFNOKZQLO-AWEZNQCLSA-N |
3
Targets
5
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
366.3
MW (Da)
3.59
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelial lipase CHEMBL5080 | IC50 | 6.96 | 6.7267 | 110.0 | 3 |
| Hepatic triacylglycerol lipase CHEMBL2127 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Lipoprotein lipase CHEMBL2060 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 92684.02 | ng.hr.mL-1 | Mus musculus |
| AUC | 17217.98 | ng.hr.mL-1 | Mus musculus |
| CL | 1.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 62000.0 | nM | Mus musculus |
| F | 54.0 | % | Mus musculus |
| T1/2 | 11.9 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelial lipase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human endothelial lipase using HDL as substrate assessed as releas... | 24211162 |
| Endothelial lipase | IC50 | = | 237.0 | nM | 6.62 | Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as... | 24211162 |
| Endothelial lipase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of full length human endothelial lipase transfected in HEK293 cells u... | 24211162 |
| Hepatic triacylglycerol lipase | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of recombinant human hepatic lipase using bis-BODIPY-FL C11-PC as sub... | 24211162 |
| Lipoprotein lipase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as... | 24211162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24211162 | 10.1016/j.bmc.2013.10.023 | Mus musculus | 15 |
| 24211162 | 10.1016/j.bmc.2013.10.023 | Molecular identity unknown | 3 |
| 24211162 | 10.1016/j.bmc.2013.10.023 | Endothelial lipase | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 24211162 | 10.1016/j.bmc.2013.10.023 | Plasma | 1 |
| 24211162 | 10.1016/j.bmc.2013.10.023 | Hepatic triacylglycerol lipase | 1 |
| 24211162 | 10.1016/j.bmc.2013.10.023 | Lipoprotein lipase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine