Compound Detail
CHEMBL473739
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O=P([O-])([O-])C(CCCc1cccc(Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL473739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHNVODVARSQSFY-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1208004 |
| Active Moiety | CHEMBL1208004 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
2.99
ALogP
3
HBA
3
HBD
111.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3338 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| 4,4'-diapophytoene synthase CHEMBL5440 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 69.0 | nM | 7.16 | Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... | 19191557 |
| Staphylococcus aureus | IC50 | = | 170.0 | nM | 6.77 | Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus Pig1 isolate... | 19191557 |
| 4,4'-diapophytoene synthase | IC50 | = | 20400.0 | nM | 4.69 | Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escher... | 19191557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26999509 | 10.1021/acs.jmedchem.5b01984 | Staphylococcus aureus | 8 |
| 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