Compound Detail
CHEMBL2333809
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CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc(Br)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL2333809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWYCDBRYJMVNSS-HRSZXCBJSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
724.6
MW (Da)
5.81
ALogP
11
HBA
1
HBD
151.5
PSA (Ų)
0.24
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of ACAT2 (unknown origin) expressed in CHO cells | 23369538 |
| Sterol O-acyltransferase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of ACAT1 (unknown origin) expressed in CHO cells | 23369538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23369538 | 10.1016/j.bmcl.2012.12.099 | Unchecked | 1 |
| 23369538 | 10.1016/j.bmcl.2012.12.099 | Sterol O-acyltransferase 2 | 1 |
| 23369538 | 10.1016/j.bmcl.2012.12.099 | Sterol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine