Compound Detail
CHEMBL160340
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CCCc1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.[K+].[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL160340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIIJHFCNRCUXHX-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1205870 |
| Active Moiety | CHEMBL1205870 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
4.15
ALogP
4
HBA
3
HBD
121.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.03
Ki 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase CHEMBL5440 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Squalene synthase CHEMBL3338 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| 4,4'-diapophytoene synthase CHEMBL5440 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Squalene synthase CHEMBL3815 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase | Ki | = | 5.0 | nM | 8.3 | Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escher... | 19191557 |
| Staphylococcus aureus | IC50 | = | 93.0 | nM | 7.03 | Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus Pig1 isolate... | 19191557 |
| Squalene synthase | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... | 19191557 |
| 4,4'-diapophytoene synthase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escher... | 19191557 |
| Squalene synthase | IC50 | = | 14200.0 | nM | 4.85 | Inhibitory activity against rat liver microsomal squalene synthase was determine... | 8576905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19191557 | 10.1021/jm801023u | 4,4'-diapophytoene synthase | 2 |
| 19191557 | 10.1021/jm801023u | Unchecked | 2 |
| 8576905 | 10.1021/jm9507340 | Squalene synthase | 1 |
| 19191557 | 10.1021/jm801023u | Staphylococcus aureus | 1 |
| 19191557 | 10.1021/jm801023u | Squalene synthase | 1 |
Data from ChEMBL 36 via Core Engine