Compound Detail
CHEMBL460896
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O=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL460896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMSILBALFMKMLR-UHFFFAOYSA-J |
| Parent Compound | CHEMBL1207938 |
| Active Moiety | CHEMBL1207938 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.3
MW (Da)
4.38
ALogP
2
HBA
4
HBD
115.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase CHEMBL5440 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Squalene synthase CHEMBL3338 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| 4,4'-diapophytoene synthase CHEMBL5440 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase | Ki | = | 0.5 | nM | 9.3 | Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escher... | 19191557 |
| Squalene synthase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... | 19191557 |
| 4,4'-diapophytoene synthase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escher... | 19191557 |
| Staphylococcus aureus | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus Pig1 isolate... | 19191557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19191557 | 10.1021/jm801023u | 4,4'-diapophytoene synthase | 2 |
| 19191557 | 10.1021/jm801023u | Unchecked | 2 |
| 19191557 | 10.1021/jm801023u | Staphylococcus aureus | 1 |
| 19191557 | 10.1021/jm801023u | Squalene synthase | 1 |
Data from ChEMBL 36 via Core Engine