Compound Detail
CHEMBL2398806
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c1
Basic Information
| ChEMBL ID | CHEMBL2398806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSBKXEFDERVRCY-KFSBURAESA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
688.8
MW (Da)
6.85
ALogP
10
HBA
1
HBD
141.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.43 | 5.43 | 3730.0 | 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 | = | 7.8 | nM | 8.11 | Inhibition of ACAT2 (unknown origin) | 23711919 |
| Sterol O-acyltransferase 1 | IC50 | = | 3730.0 | nM | 5.43 | Inhibition of ACAT1 (unknown origin) | 23711919 |
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 |
Data from ChEMBL 36 via Core Engine