Compound Detail
CHEMBL218741
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CC(C)=CCc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL218741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLHAGJGNSIEVFB-QFIPXVFZSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
5.23
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.05
Ki 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.14 | 5.14 | 7160.0 | 1 |
| Pancreatic triacylglycerol lipase CHEMBL1687677 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.97 | 4.97 | 10740.0 | 1 |
| Plasma CHEMBL613652 | IC50 | 4.18 | 4.18 | 65600.0 | 1 |
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 4.05 | 4.05 | 89600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 7160.0 | nM | 5.14 | Noncompetitive inhibition of Clostridium welchii neuraminidase by Dixon plot | 19660948 |
| Pancreatic triacylglycerol lipase | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitro... | 26227773 |
| Unchecked | IC50 | = | 10740.0 | nM | 4.97 | Inhibition of Clostridium welchii neuraminidase | 19660948 |
| Plasma | IC50 | = | 65600.0 | nM | 4.18 | Antioxidant activity against human plasma LDL oxidation by TBARS assay | 16919944 |
| Sterol O-acyltransferase 2 | IC50 | = | 89600.0 | nM | 4.05 | Inhibition of human ACAT2 expressed in Hi5 cells | 16919944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16919944 | 10.1016/j.bmcl.2006.08.032 | RAW | 7 |
| 19660948 | 10.1016/j.bmcl.2009.07.098 | Unchecked | 3 |
| 26227773 | 10.1016/j.bmcl.2015.07.017 | Pancreatic triacylglycerol lipase | 2 |
| 16919944 | 10.1016/j.bmcl.2006.08.032 | Plasma | 1 |
| 16919944 | 10.1016/j.bmcl.2006.08.032 | Sterol O-acyltransferase 1 | 1 |
| 16919944 | 10.1016/j.bmcl.2006.08.032 | Sterol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine