Compound Detail
CHEMBL466326
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CC(C)c1nc(N(C)c2ncnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL466326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVEWNHIWUSICNI-VBQXHBBFSA-M |
| Parent Compound | CHEMBL468169 |
| Active Moiety | CHEMBL468169 |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
15
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
2.90
ALogP
9
HBA
3
HBD
137.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Hepatocyte CHEMBL613690 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Hepatocyte CHEMBL613362 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| L6 CHEMBL614793 | IC50 | 6.0 | 6.0 | 995.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 9.741 | nM | Homo sapiens |
| Cmax | 9.452 | nM | Homo sapiens |
| F | 11.0 | % | Canis lupus familiaris |
| F | 41.0 | % | Cavia porcellus |
| F | 2.8 | % | Rattus norvegicus |
| F | 1.0 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-... | 18412317 |
| Hepatocyte | IC50 | = | 1.7 | nM | 8.77 | Inhibition of cholesterol synthesis in human hepatocytes assessed as incorporati... | 18412317 |
| Hepatocyte | IC50 | = | 3.95 | nM | 8.4 | Inhibition of cholesterol synthesis in rat hepatocytes assessed as incorporation... | 18412317 |
| L6 | IC50 | = | 995.0 | nM | 6.0 | Inhibition of cholesterol synthesis in rat L6 cells assessed as incorporation of... | 18412317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18412317 | 10.1021/jm800001n | Cavia porcellus | 26 |
| 18412317 | 10.1021/jm800001n | Rattus norvegicus | 6 |
| 18412317 | 10.1021/jm800001n | Homo sapiens | 5 |
| 18412317 | 10.1021/jm800001n | Hepatocyte | 2 |
| 18412317 | 10.1021/jm800001n | L6 | 2 |
| 18412317 | 10.1021/jm800001n | Rhesus monkey | 2 |
| 18412317 | 10.1021/jm800001n | Cytochrome P450 3A4 | 2 |
| 18412317 | 10.1021/jm800001n | Canis familiaris | 1 |
| 18412317 | 10.1021/jm800001n | Cytochrome P450 1A2 | 1 |
| 18412317 | 10.1021/jm800001n | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 18412317 | 10.1021/jm800001n | Cytochrome P450 2C8 | 1 |
| 18412317 | 10.1021/jm800001n | Cytochrome P450 2C9 | 1 |
| 18412317 | 10.1021/jm800001n | Cytochrome P450 2C19 | 1 |
| 18412317 | 10.1021/jm800001n | Cytochrome P450 2D6 | 1 |
| 18412317 | 10.1021/jm800001n | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine