Compound Detail
CHEMBL514788
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O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL514788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUMYDRHNHIIGJY-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1208258 |
| Active Moiety | CHEMBL1208258 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.78
ALogP
4
HBA
3
HBD
121.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Squalene synthase CHEMBL3338 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| 4,4'-diapophytoene synthase CHEMBL5440 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 49.0 | nM | 7.31 | Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus Pig1 isolate... | 19191557 |
| Squalene synthase | IC50 | = | 720.0 | nM | 6.14 | Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... | 19191557 |
| 4,4'-diapophytoene synthase | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escher... | 19191557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19191557 | 10.1021/jm801023u | Unchecked | 2 |
| 19191557 | 10.1021/jm801023u | 4,4'-diapophytoene synthase | 1 |
| 19191557 | 10.1021/jm801023u | Staphylococcus aureus | 1 |
| 19191557 | 10.1021/jm801023u | Squalene synthase | 1 |
Data from ChEMBL 36 via Core Engine