Compound Detail
CHEMBL4435864
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NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
Basic Information
| ChEMBL ID | CHEMBL4435864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMWIKHQGVFQHQV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
703.2
MW (Da)
3.47
ALogP
11
HBA
2
HBD
187.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelial lipase CHEMBL5080 | IC50 | 8.0 | 6.6167 | 10.0 | 3 |
| Hepatic triacylglycerol lipase CHEMBL2127 | IC50 | 6.92 | 6.92 | 121.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelial lipase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... | 30613337 |
| Hepatic triacylglycerol lipase | IC50 | = | 121.0 | nM | 6.92 | Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containi... | 30613337 |
| Endothelial lipase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... | 30613337 |
| Endothelial lipase | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... | 30613337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613337 | 10.1021/acsmedchemlett.8b00424 | Endothelial lipase | 3 |
| 30613337 | 10.1021/acsmedchemlett.8b00424 | Hepatic triacylglycerol lipase | 1 |
Data from ChEMBL 36 via Core Engine