Compound Detail
CHEMBL4291768
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Basic Information
| ChEMBL ID | CHEMBL4291768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYHAZQCTATWYDN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
3.72
ALogP
10
HBA
1
HBD
87.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.8 | 120.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2825.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 2056.63 | nM | Rattus norvegicus |
| T1/2 | 3.4 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-ch... | 30433781 |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of ACAT in arterial homogenates isolated from 1% cholesterol fed New ... | 30433781 |
| Unchecked | IC50 | = | 210.0 | nM | 6.68 | Inhibition of ACAT in New Zealand White rabbit intestinal microsomes assessed as... | 30433781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30433781 | 10.1021/acs.jmedchem.8b01256 | Hamster | 6 |
| 30433781 | 10.1021/acs.jmedchem.8b01256 | Unchecked | 5 |
| 30433781 | 10.1021/acs.jmedchem.8b01256 | Salmonella typhimurium | 4 |
| 30433781 | 10.1021/acs.jmedchem.8b01256 | Rattus norvegicus | 4 |
| 30433781 | 10.1021/acs.jmedchem.8b01256 | No relevant target | 2 |
| 30433781 | 10.1021/acs.jmedchem.8b01256 | Escherichia coli | 1 |
| 30433781 | 10.1021/acs.jmedchem.8b01256 | Sterol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine