Compound Detail
CHEMBL516044
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O=P([O-])([O-])C(CCCc1ccc(Oc2ccccc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL516044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNLNGJWMTZWBDI-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1208263 |
| Active Moiety | CHEMBL1208263 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
3.19
ALogP
4
HBA
3
HBD
121.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3338 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| 4,4'-diapophytoene synthase CHEMBL5440 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 42.0 | nM | 7.38 | Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... | 19191557 |
| Staphylococcus aureus | IC50 | = | 190.0 | nM | 6.72 | Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus Pig1 isolate... | 19191557 |
| 4,4'-diapophytoene synthase | IC50 | = | 5800.0 | nM | 5.24 | 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