Compound Detail
CHEMBL2064314
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O=C([O-])c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2064314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXIAJLGYAAVTAL-PRLBLBGWSA-M |
| Parent Compound | CHEMBL2079375 |
| Active Moiety | CHEMBL2079375 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.8
MW (Da)
1.16
ALogP
8
HBA
5
HBD
141.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.69 | 7.69 | 20.3 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.3 | nM | 7.69 | Displacement of [TMPAA]-biotin from Escherichia coli His6-tagged FimH carbohydra... | 22519985 |
| Escherichia coli | IC50 | = | 3100.0 | nM | 5.51 | Antagonist activity at Escherichia coli UTI89 FimH assessed as inhibition of agg... | 22519985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22519985 | 10.1021/jm300192x | Unchecked | 2 |
| 22519985 | 10.1021/jm300192x | Escherichia coli | 2 |
| 22519985 | 10.1021/jm300192x | No relevant target | 2 |
| 22519985 | 10.1021/jm300192x | ADMET | 1 |
| 22519985 | 10.1021/jm300192x | Plasma | 1 |
Data from ChEMBL 36 via Core Engine