Compound Detail
CHEMBL4471545
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Basic Information
| ChEMBL ID | CHEMBL4471545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRKXXINBXZAUPN-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
1.77
ALogP
9
HBA
2
HBD
158.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelial lipase CHEMBL5080 | IC50 | 7.33 | 7.05 | 47.0 | 2 |
| Hepatic triacylglycerol lipase CHEMBL2127 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Lipoprotein lipase CHEMBL2060 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 300.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelial lipase | IC50 | = | 47.0 | nM | 7.33 | Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... | 30613337 |
| Hepatic triacylglycerol lipase | IC50 | = | 53.0 | nM | 7.28 | Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containi... | 30613337 |
| Endothelial lipase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... | 30613337 |
| Lipoprotein lipase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of recombinant human LPL expressed in COS7 cells using PED-A1 contain... | 30613337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613337 | 10.1021/acsmedchemlett.8b00424 | Endothelial lipase | 3 |
| 30613337 | 10.1021/acsmedchemlett.8b00424 | ADMET | 3 |
| 30613337 | 10.1021/acsmedchemlett.8b00424 | Pancreatic triacylglycerol lipase | 1 |
| 30613337 | 10.1021/acsmedchemlett.8b00424 | Lipoprotein lipase | 1 |
| 30613337 | 10.1021/acsmedchemlett.8b00424 | Hepatic triacylglycerol lipase | 1 |
| 30613337 | 10.1021/acsmedchemlett.8b00424 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine