Compound Detail
CHEMBL4518651
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CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[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 | CHEMBL4518651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMMQOFWSZRQWEV-RVTXXDJVSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
3.76
ALogP
11
HBA
1
HBD
151.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| 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 | 7.16 | 6.955 | 70.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| 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 | = | 1.0 | nM | 9.0 | Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coe... | - |
| Sterol O-acyltransferase 2 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic aci... | 36473091 |
| Sterol O-acyltransferase 2 | IC50 | = | 179.0 | nM | 6.75 | Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36473091 | 10.1021/acs.jmedchem.2c01265 | Unchecked | 1 |
| 36473091 | 10.1021/acs.jmedchem.2c01265 | Sterol O-acyltransferase 1 | 1 |
| 36473091 | 10.1021/acs.jmedchem.2c01265 | Sterol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine