Compound Detail
CHEMBL65296
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Basic Information
| ChEMBL ID | CHEMBL65296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLPVLKAPTAKNIR-SNAWJCMRSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
6.38
ALogP
3
HBA
0
HBD
12.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase CHEMBL3593 | IC50 | 7.87 | 7.87 | 13.5 | 3 |
| Squalene--hopene cyclase CHEMBL3569 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.12 | 7.12 | 75.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase | IC50 | = | 13.5 | nM | 7.87 | Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver mi... | 12747780 |
| Lanosterol synthase | IC50 | = | 13.49 | nM | 7.87 | Inhibition of oxidosqualene cyclase | 17760433 |
| Lanosterol synthase | IC50 | = | 13.49 | nM | 7.87 | Inhibition of oxidosqualene cyclase | 17981368 |
| Squalene--hopene cyclase | IC50 | = | 75.0 | nM | 7.12 | Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidoc... | 12747780 |
| Unchecked | IC50 | = | 75.86 | nM | 7.12 | Inhibition of squalene-hopene cyclase | 17981368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747780 | 10.1021/jm0211218 | Squalene--hopene cyclase | 1 |
| 12747780 | 10.1021/jm0211218 | Lanosterol synthase | 1 |
| 17760433 | 10.1021/jm0704651 | Lanosterol synthase | 1 |
| 17981368 | 10.1016/j.ejmech.2007.09.019 | Unchecked | 1 |
| 17981368 | 10.1016/j.ejmech.2007.09.019 | Lanosterol synthase | 1 |
Data from ChEMBL 36 via Core Engine