Compound Detail
CHEMBL1642586
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C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL1642586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMOHJUXDKSMQOG-NCLAQALISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
724.7
MW (Da)
4.72
ALogP
14
HBA
6
HBD
222.7
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Quinolone resistance protein NorA CHEMBL5114 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Quinolone resistance protein NorA | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of NorA efflux pump in Staphylococcus aureus 1199B overexpressing Nor... | 36731248 |
| Unchecked | IC50 | = | 12900.0 | nM | 4.89 | Inhibition of yeast alpha-glucosidase pre-incubated for 10 mins followed by pNPG... | 30668111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22682300 | 10.1016/j.bmc.2012.05.025 | Quinolone resistance protein NorA | 3 |
| 36731248 | 10.1016/j.bmc.2023.117187 | Quinolone resistance protein NorA | 3 |
| 30668111 | 10.1021/acs.jnatprod.8b00609 | Unchecked | 2 |
| 21087868 | 10.1016/j.bmc.2010.10.046 | No relevant target | 1 |
| 21087868 | 10.1016/j.bmc.2010.10.046 | E3 ubiquitin-protein ligase XIAP | 1 |
| 22682300 | 10.1016/j.bmc.2012.05.025 | Escherichia coli | 1 |
| 36731248 | 10.1016/j.bmc.2023.117187 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine