Compound Detail
CHEMBL5402466
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O=P([O-])([O-])C(CCCc1ccc(-c2ccc(Br)cc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL5402466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPQPQCGTPQGISA-UHFFFAOYSA-K |
| Parent Compound | CHEMBL5498600 |
| Active Moiety | CHEMBL5498600 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
449.3
MW (Da)
3.83
ALogP
3
HBA
3
HBD
111.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase CHEMBL5440 | Ki | 6.87 | 6.87 | 135.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase | Ki | = | 135.0 | nM | 6.87 | Inhibition of Staphylococcus aureus CrtM | 38283229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38283229 | 10.1039/d3md00580a | 4,4'-diapophytoene synthase | 1 |
Data from ChEMBL 36 via Core Engine