Compound Detail
CHEMBL612028
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Basic Information
| ChEMBL ID | CHEMBL612028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJRBNTVXTBNECG-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
315.5
MW (Da)
3.94
ALogP
4
HBA
0
HBD
30.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol synthase CHEMBL3593 | IC50 | 7.71 | 6.9833 | 19.5 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.54 | 6.51 | 288.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol synthase | IC50 | = | 19.5 | nM | 7.71 | Inhibition of oxidosqualene cyclase | 17981368 |
| Lanosterol synthase | IC50 | = | 239.88 | nM | 6.62 | Inhibition of oxidosqualene cyclase | 17760433 |
| Lanosterol synthase | IC50 | = | 239.88 | nM | 6.62 | Inhibition of oxidosqualene cyclase | 17981368 |
| Unchecked | IC50 | = | 288.4 | nM | 6.54 | Inhibition of squalene-hopene cyclase | 17981368 |
| Unchecked | IC50 | = | 331.13 | nM | 6.48 | Inhibition of squalene-hopene cyclase | 17981368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17981368 | 10.1016/j.ejmech.2007.09.019 | Unchecked | 2 |
| 17981368 | 10.1016/j.ejmech.2007.09.019 | Lanosterol synthase | 2 |
| 17760433 | 10.1021/jm0704651 | Lanosterol synthase | 1 |
Data from ChEMBL 36 via Core Engine