Compound Detail
CHEMBL2375698
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CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2375698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKBIVOBKGQWSLW-HRSZXCBJSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
645.7
MW (Da)
5.05
ALogP
11
HBA
1
HBD
151.5
PSA (Ų)
0.28
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 CHEMBL2653 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 9.0 | hr | Rattus norvegicus |
| T1/2 | 9.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coe... | - |
| Sterol O-acyltransferase 2 | IC50 | = | 890.0 | nM | 6.05 | Inhibition of ACAT2 (unknown origin) | 23535327 |
| Sterol O-acyltransferase 1 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of ACAT1 (unknown origin) | 23535327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23535327 | 10.1016/j.bmcl.2013.02.088 | Unchecked | 1 |
| 23535327 | 10.1016/j.bmcl.2013.02.088 | Sterol O-acyltransferase 1 | 1 |
| 23535327 | 10.1016/j.bmcl.2013.02.088 | Sterol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine