Compound Detail
CHEMBL497617
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Basic Information
| ChEMBL ID | CHEMBL497617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYYREVVYJUNTBK-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1208109 |
| Active Moiety | CHEMBL1208109 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
365.3
MW (Da)
2.81
ALogP
4
HBA
3
HBD
107.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.5
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| 4,4'-diapophytoene synthase CHEMBL5440 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Squalene synthase CHEMBL3338 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 110.0 | nM | 6.96 | Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus isolate Pig1... | 19456099 |
| 4,4'-diapophytoene synthase | Ki | = | 320.0 | nM | 6.5 | Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase ex... | 19456099 |
| Squalene synthase | Ki | = | 30000.0 | nM | 4.52 | Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... | 19456099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19456099 | 10.1021/jm9001764 | 4,4'-diapophytoene synthase | 1 |
| 19456099 | 10.1021/jm9001764 | Staphylococcus aureus | 1 |
| 19456099 | 10.1021/jm9001764 | Squalene synthase | 1 |
| 19456099 | 10.1021/jm9001764 | MCF7 | 1 |
| 19456099 | 10.1021/jm9001764 | NCI-H460 | 1 |
| 19456099 | 10.1021/jm9001764 | SF-268 | 1 |
Data from ChEMBL 36 via Core Engine