Compound Detail
CHEMBL5275490
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c1ccc(-c2nc([C@H]3OC[C@@H](CCCCN4CCSCC4)CO3)[nH]c2-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5275490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHHFXYUTIIVKOG-ZSQTZEJBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
5.62
ALogP
5
HBA
1
HBD
50.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of ACAT in human THP-1 | 34213340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Sterol O-acyltransferase 1 | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine