Compound Detail
CHEMBL2334194
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CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[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 | CHEMBL2334194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHWSEXMNXLGQJB-HRSZXCBJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
690.7
MW (Da)
4.96
ALogP
13
HBA
1
HBD
194.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.13 | 5.13 | 7410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of ACAT2 (unknown origin) expressed in CHO cells | 23369538 |
| Sterol O-acyltransferase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic aci... | 36473091 |
| Sterol O-acyltransferase 1 | IC50 | = | 7410.0 | nM | 5.13 | Inhibition of ACAT1 (unknown origin) expressed in CHO cells | 23369538 |
| Sterol O-acyltransferase 1 | IC50 | = | 7410.0 | nM | 5.13 | Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic aci... | 36473091 |
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 |
| 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