Compound Detail
CHEMBL4460626
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Cc1cc(O)c2c(c1)C(O)([C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc([C@H]3c4cccc(O)c4C(=O)c4c(O)cc(C)c(O)c43)c(O)c1C2=O
Basic Information
| ChEMBL ID | CHEMBL4460626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CALWHIFPEUURSN-GMHXHXQTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
656.6
MW (Da)
2.21
ALogP
12
HBA
9
HBD
225.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 20.0 | nM | 7.7 | Antimicrobial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 31287681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31287681 | 10.1021/acs.jnatprod.9b00187 | Candida albicans | 1 |
| 31287681 | 10.1021/acs.jnatprod.9b00187 | Aspergillus fumigatus | 1 |
| 31287681 | 10.1021/acs.jnatprod.9b00187 | Cryptococcus neoformans | 1 |
| 31287681 | 10.1021/acs.jnatprod.9b00187 | Staphylococcus aureus | 1 |
| 31287681 | 10.1021/acs.jnatprod.9b00187 | Escherichia coli | 1 |
| 31287681 | 10.1021/acs.jnatprod.9b00187 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine