Compound Detail
CHEMBL5204687
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CC(=O)O[C@H]1CC[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@H]1/C(C)=C/CC/C(C)=C/[C@@H]3C=C(C)[C@H](C)C[C@]34OC(=O)C(=C4O)C(=O)[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL5204687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJVDXIGEBQYNPB-OVPKFYFRSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
562.8
MW (Da)
7.13
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 6.52 | 5.93 | 300.0 | 3 |
| Enterococcus faecalis CHEMBL362 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Enterococcus faecium CHEMBL357 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 300.0 | nM | 6.52 | Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 35640100 |
| Staphylococcus aureus | IC50 | = | 800.0 | nM | 6.1 | Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16... | 35640100 |
| Enterococcus faecalis | IC50 | = | 3000.0 | nM | 5.52 | Antibacterial activity against Enterococcus faecalis incubated for 16 to 24 hrs ... | 35640100 |
| Staphylococcus aureus | IC50 | = | 6800.0 | nM | 5.17 | Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 35640100 |
| Enterococcus faecium | IC50 | = | 6700.0 | nM | 5.17 | Antibacterial activity against vancomycin-resistant Enterococcus faecium incubat... | 35640100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35640100 | 10.1021/acs.jnatprod.2c00444 | Staphylococcus aureus | 3 |
| 35640100 | 10.1021/acs.jnatprod.2c00444 | NCI-H460 | 1 |
| 35640100 | 10.1021/acs.jnatprod.2c00444 | SW-620 | 1 |
| 35640100 | 10.1021/acs.jnatprod.2c00444 | Candida albicans | 1 |
| 35640100 | 10.1021/acs.jnatprod.2c00444 | Escherichia coli | 1 |
| 35640100 | 10.1021/acs.jnatprod.2c00444 | Mycobacterium tuberculosis variant bovis | 1 |
| 35640100 | 10.1021/acs.jnatprod.2c00444 | Mycobacterium tuberculosis | 1 |
| 35640100 | 10.1021/acs.jnatprod.2c00444 | Enterococcus faecalis | 1 |
| 35640100 | 10.1021/acs.jnatprod.2c00444 | Enterococcus faecium | 1 |
Data from ChEMBL 36 via Core Engine