Compound Detail
CHEMBL4436622
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CC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@@H]2[C@@H](C(C)C)CC[C@@](O)(COC(=O)/C(=C/[C@H]3C4=C(CC[C@@H]3C(C)C)COC4=O)CO)[C@H]2C(=O)O)CO)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4436622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSUKTQJHXQIJRW-UEMMTAFQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
859.0
MW (Da)
3.16
ALogP
14
HBA
6
HBD
260.7
PSA (Ų)
0.08
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterococcus faecalis CHEMBL362 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterococcus faecalis | IC50 | = | 1000.0 | nM | 6.0 | Antibacterial activity against vancomycin-resistant Enterococcus faecalis AUS-RB... | 31625738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31625738 | 10.1021/acs.jnatprod.9b00760 | Staphylococcus aureus | 2 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | Escherichia coli | 2 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | Pseudomonas aeruginosa | 2 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | Klebsiella pneumoniae | 2 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | Enterococcus faecalis | 2 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | SW-620 | 1 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | NCI-H460 | 1 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | Candida albicans | 1 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | Bacillus subtilis | 1 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | Streptococcus pyogenes | 1 |
| 31625738 | 10.1021/acs.jnatprod.9b00760 | Acinetobacter baumannii | 1 |
Data from ChEMBL 36 via Core Engine