Compound Detail
CHEMBL3913788
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COc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(F)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL3913788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGPICZMGNYXGOZ-WVGFPPCDSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
0
Publications
0
Known Names
Molecular Properties
697.8
MW (Da)
6.82
ALogP
10
HBA
1
HBD
126.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 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 |
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... | - |
Data from ChEMBL 36 via Core Engine