Compound Detail
CHEMBL5175083
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COc1cc(C)c(C(=O)O[C@H]2[C@H](O[C@H]3CC[C@H](C)[C@@H]4[C@@H]3C=C(C)[C@H]3/C(C)=C/CC/C(C)=C/[C@]5(C)C=C(C(=O)O)[C@H](C)C[C@]56OC(=O)C(=C6O)C(=O)[C@@]43C)O[C@H](C)[C@@H](O)[C@H]2O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL5175083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXQQPYGHBMEKTP-ADKJRPNUSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
875.0
MW (Da)
6.75
ALogP
13
HBA
5
HBD
215.6
PSA (Ų)
0.11
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterococcus faecium CHEMBL357 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 5.0 | 4.9367 | 10000.0 | 3 |
| Enterococcus faecalis CHEMBL362 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterococcus faecium | IC50 | = | 7300.0 | nM | 5.14 | Antibacterial activity against vancomycin-resistant Enterococcus faecium incubat... | 35640100 |
| Staphylococcus aureus | IC50 | = | 10000.0 | nM | 5.0 | Antibacterial activity against Staphylococcus aureus ATCC 25923 incubated for 16... | 35640100 |
| Staphylococcus aureus | IC50 | = | 10200.0 | nM | 4.99 | Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 35640100 |
| Enterococcus faecalis | IC50 | = | 13000.0 | nM | 4.89 | Antibacterial activity against Enterococcus faecalis incubated for 16 to 24 hrs ... | 35640100 |
| Staphylococcus aureus | IC50 | = | 15200.0 | nM | 4.82 | Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 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