Compound Detail
CHEMBL4858369
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COc1cc(C)c2c(c1C=O)Oc1c(C)c(C(=O)O)c(O)c(COC(=O)/C=C/C(=O)O)c1OC2=O
Basic Information
| ChEMBL ID | CHEMBL4858369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHGMXLRPGGETBO-SNAWJCMRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
2.54
ALogP
10
HBA
3
HBD
183.0
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of Salmonella typhimurium LsrK expressed in Escherichia coli MET1158 ... | 33152241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33152241 | 10.1021/acs.jmedchem.0c01282 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine