Compound Detail
CHEMBL501116
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(O)c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@@]12O[C@@H](C)[C@H]4C31C(=C(O)C[C@@]4(C)O)C(=O)c1c(O)cccc12
Basic Information
| ChEMBL ID | CHEMBL501116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHVNYJIFSJQQAS-KKHWMGNSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
3.86
ALogP
9
HBA
4
HBD
150.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Enterococcus faecalis CHEMBL362 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 150.0 | nM | 6.82 | Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 16872146 |
| Enterococcus faecalis | IC50 | = | 2000.0 | nM | 5.7 | Antibacterial activity against vancomycin-resistant Enterococcus faecalis ATCC 5... | 16872146 |
| NON-PROTEIN TARGET | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human HCT 116 cells | 16872146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16872146 | 10.1021/np050449b | Staphylococcus aureus | 1 |
| 16872146 | 10.1021/np050449b | Enterococcus faecalis | 1 |
| 16872146 | 10.1021/np050449b | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine