Compound Detail
CHEMBL3958342
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C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccccc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3958342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCMZHEODHMXRRW-MKSFZIRSSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
0
Publications
0
Known Names
Molecular Properties
649.7
MW (Da)
6.67
ALogP
9
HBA
1
HBD
117.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 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 |
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... | - |
Data from ChEMBL 36 via Core Engine