Compound Detail
CHEMBL2398812
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Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL2398812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVIAPFYMQGPOBJ-LRZAQUMYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
702.8
MW (Da)
7.16
ALogP
10
HBA
1
HBD
141.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 CHEMBL2653 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.0 | 5.0 | 10000.0 | 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 | = | 0.5 | nM | 9.3 | Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coe... | - |
| Sterol O-acyltransferase 2 | IC50 | = | 6.6 | nM | 8.18 | Inhibition of ACAT2 (unknown origin) | 23711919 |
| Sterol O-acyltransferase 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of ACAT1 (unknown origin) | 23711919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23711919 | 10.1016/j.bmcl.2013.04.075 | Unchecked | 1 |
| 23711919 | 10.1016/j.bmcl.2013.04.075 | Sterol O-acyltransferase 2 | 1 |
| 23711919 | 10.1016/j.bmcl.2013.04.075 | Sterol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine