Compound Detail
CHEMBL473742
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CC(C)(C)c1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.[K+].[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL473742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRPUBLNRSCEDRG-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1208006 |
| Active Moiety | CHEMBL1208006 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
4.49
ALogP
4
HBA
3
HBD
121.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Squalene synthase CHEMBL3338 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| 4,4'-diapophytoene synthase CHEMBL5440 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 21.0 | nM | 7.68 | Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus Pig1 isolate... | 19191557 |
| Squalene synthase | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... | 19191557 |
| 4,4'-diapophytoene synthase | IC50 | = | 10500.0 | nM | 4.98 | 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