Compound Detail
CHEMBL2058197
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COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C(F)(F)F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL2058197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEXUOFDLMMYTPD-JGLNRKDHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
1.34
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | IC50 | = | 170.0 | nM | 6.77 | Antibacterial activity against Escherichia coli K-12 ATCC 25404 assessed as inhi... | 22449031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22449031 | 10.1021/jm300165m | ADMET | 1 |
| 22449031 | 10.1021/jm300165m | Escherichia coli | 1 |
| 22449031 | 10.1021/jm300165m | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine