Compound Detail
CHEMBL4569948
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CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4569948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIGGKHQHUNJNPM-ZTZNYMEBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
2.73
ALogP
11
HBA
1
HBD
151.5
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 6.61 | 6.61 | 245.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 | IC50 | = | 245.0 | nM | 6.61 | Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate... | - |
Data from ChEMBL 36 via Core Engine