Compound Detail
CHEMBL417571
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Basic Information
| ChEMBL ID | CHEMBL417571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQNWPWUJMRAASQ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
380.9
MW (Da)
4.44
ALogP
3
HBA
0
HBD
41.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase CHEMBL3593 | IC50 | 7.44 | 6.69 | 36.0 | 2 |
| Lanosterol synthase ERG7 CHEMBL5355 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Cycloartenol synthase CHEMBL5356 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Squalene--hopene cyclase CHEMBL3569 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1027.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.3 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase | IC50 | = | 36.0 | nM | 7.44 | Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver mi... | 12747780 |
| Lanosterol synthase ERG7 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Lanosterol synthase | IC50 | = | 1150.0 | nM | 5.94 | Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8 | 19119009 |
| Cycloartenol synthase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy... | 19119009 |
| Squalene--hopene cyclase | IC50 | = | 2800.0 | nM | 5.55 | Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidoc... | 12747780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18467104 | 10.1016/j.bmc.2008.04.034 | Rattus norvegicus | 9 |
| 18467104 | 10.1016/j.bmc.2008.04.034 | Liver | 2 |
| 18467104 | 10.1016/j.bmc.2008.04.034 | ADMET | 2 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Unchecked | 2 |
| 12747780 | 10.1021/jm0211218 | Squalene--hopene cyclase | 1 |
| 12747780 | 10.1021/jm0211218 | Lanosterol synthase | 1 |
| 18467104 | 10.1016/j.bmc.2008.04.034 | Liver microsomes | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase ERG7 | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Lanosterol synthase | 1 |
| 19119009 | 10.1016/j.bmcl.2008.12.040 | Cycloartenol synthase | 1 |
Data from ChEMBL 36 via Core Engine