Compound Detail
CHEMBL4868769
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C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@@H](O)[C@]2(O)CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4868769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDGFYCACENUEMJ-FMHLWDFHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
-1.32
ALogP
11
HBA
6
HBD
175.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.0 | 4.925 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Salmonella typhimurium LsrK expressed in Escherichia coli MET1158 ... | 33152241 |
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of LsrK expressed in Escherichia coli LW7 pLW11 harboring assessed as... | 33152241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33152241 | 10.1021/acs.jmedchem.0c01282 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine