Compound Detail
CHEMBL500100
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CC1=CC(O)=C2C(=O)c3c(O)cccc3[C@@]34Oc5c(ccc6c5C(=O)c5c(O)cc(C)cc5C6=O)C23[C@@H]1[C@H](C)O4
Basic Information
| ChEMBL ID | CHEMBL500100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXRUNJQKTSZBLX-MFHOVDBWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
4.67
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6600.0 | nM | 5.18 | Cytotoxicity against human HCT 116 cells | 16872146 |
| Staphylococcus aureus | IC50 | = | 31000.0 | nM | 4.51 | Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 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