Compound Detail
CHEMBL2375602
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COc1ccc(CNC(=O)[C@]2(C)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]4[C@@H](O)c5c(cc(-c6cccnc6)oc5=O)O[C@]4(C)[C@@H](OC(=O)c4ccc(C#N)cc4)C[C@H]32)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL2375602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBPLVXSCROVJTQ-HIAYPNGJSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
791.9
MW (Da)
5.69
ALogP
13
HBA
2
HBD
196.5
PSA (Ų)
0.20
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| 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 | = | 140.0 | nM | 6.85 | Inhibition of ACAT2 (unknown origin) | 23535327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23535327 | 10.1016/j.bmcl.2013.02.088 | Unchecked | 1 |
| 23535327 | 10.1016/j.bmcl.2013.02.088 | Sterol O-acyltransferase 1 | 1 |
| 23535327 | 10.1016/j.bmcl.2013.02.088 | Sterol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine