Compound Detail
CHEMBL2398813
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Cc1cccc(C)c1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)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 | CHEMBL2398813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABZWZWCOZORHIB-LVIBBYQVSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
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 | 8.14 | 8.14 | 7.2 | 2 |
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 | = | 7.2 | nM | 8.14 | Inhibition of ACAT2 (unknown origin) | 23711919 |
| Sterol O-acyltransferase 2 | IC50 | = | 7.2 | nM | 8.14 | Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic aci... | 36473091 |
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 |
| 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