Compound Detail
CHEMBL2334209
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COc1ccccc1C(=O)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2334209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJBFPVNQIJKOCC-ZRPSWOMSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
675.7
MW (Da)
5.06
ALogP
12
HBA
1
HBD
160.7
PSA (Ų)
0.26
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.57 | 5.57 | 2690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of ACAT2 (unknown origin) expressed in CHO cells | 23369538 |
| Sterol O-acyltransferase 1 | IC50 | = | 2690.0 | nM | 5.57 | 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