Compound Detail
CHEMBL218550
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CC(C)(O)CCc1c(O)cc(O)c2c1O[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O
Basic Information
| ChEMBL ID | CHEMBL218550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRFONVUVHGLFMJ-NRFANRHFSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
4.40
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.42
Ki 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Plasma CHEMBL613652 | IC50 | 4.57 | 4.57 | 27200.0 | 1 |
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 4.35 | 4.35 | 44800.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 4.23 | 4.23 | 59200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 190.0 | nM | 6.72 | Noncompetitive inhibition of Clostridium welchii neuraminidase by Dixon plot | 19660948 |
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Inhibition of Clostridium welchii neuraminidase | 19660948 |
| Plasma | IC50 | = | 27200.0 | nM | 4.57 | Antioxidant activity against human plasma LDL oxidation by TBARS assay | 16919944 |
| Sterol O-acyltransferase 2 | IC50 | = | 44800.0 | nM | 4.35 | Inhibition of human ACAT2 expressed in Hi5 cells | 16919944 |
| Sterol O-acyltransferase 1 | IC50 | = | 59200.0 | nM | 4.23 | Inhibition of human ACAT1 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 |
| 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