Compound Detail
CHEMBL4071003
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C[C@@H]1O[C@@H](OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)[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 | CHEMBL4071003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTQQDWNHLOKOHT-MSAQNFLSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
726.7
MW (Da)
4.27
ALogP
14
HBA
6
HBD
218.7
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 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 |
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 Staphylococcus aureus 1199B NorA assessed as reduction in ethidium... | 28594170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28594170 | 10.1021/acs.jmedchem.7b00215 | Quinolone resistance protein NorA | 1 |
| 28594170 | 10.1021/acs.jmedchem.7b00215 | Unchecked | 1 |
| 28594170 | 10.1021/acs.jmedchem.7b00215 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine