Compound Detail
CHEMBL87292
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Basic Information
| ChEMBL ID | CHEMBL87292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQVFFWAGEQWWMP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
370.3
MW (Da)
3.36
ALogP
2
HBA
4
HBD
115.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase CHEMBL5440 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Squalene synthase CHEMBL3815 | IC50 | 9.15 | 9.15 | 0.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase | Ki | = | 0.2 | nM | 9.7 | Inhibition of Staphylococcus aureus CrtM | 38283229 |
| Squalene synthase | IC50 | = | 0.7 | nM | 9.15 | Inhibition rat liver microsomal squalene synthase | 7629799 |
| Squalene synthase | IC50 | = | 0.7 | nM | 9.15 | Inhibitory activity against rat liver microsomal squalene synthase was determine... | 8576905 |
| Unchecked | IC50 | = | 69000.0 | nM | 4.16 | Inhibition of Escherichia coli UPPS | 17535895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8576905 | 10.1021/jm9507340 | Rattus norvegicus | 2 |
| 17535895 | 10.1073/pnas.0702254104 | Unchecked | 2 |
| 7629799 | 10.1021/jm00014a012 | Squalene synthase | 1 |
| 8576905 | 10.1021/jm9507340 | Squalene synthase | 1 |
| 38283229 | 10.1039/d3md00580a | 4,4'-diapophytoene synthase | 1 |
Data from ChEMBL 36 via Core Engine