Compound Detail
CHEMBL1802185
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O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1802185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANKKJQZHPLEHGC-DKNLRZDWSA-M |
| Parent Compound | CHEMBL1852052 |
| Active Moiety | CHEMBL1852052 |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
14
Publications
0
Known Names
Molecular Properties
410.8
MW (Da)
0.88
ALogP
7
HBA
5
HBD
136.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | IC50 | 8.17 | 6.585 | 6.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 6.48 | 5.74 | 330.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 20800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 209600.0 | ng.hr.mL-1 | Mus musculus |
| AUC | - | - | Mus musculus |
| AUC | 2700.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 95908.08 | nM | Mus musculus |
| Cmax | 1432292.3 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 6.7 | nM | 8.17 | Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expres... | 21105658 |
| Unchecked | IC50 | = | 6.7 | nM | 8.17 | Displacement of [TMPAA]-biotin from Escherichia coli His6-tagged FimH carbohydra... | 22519985 |
| Escherichia coli | IC50 | = | 330.0 | nM | 6.48 | Antibacterial activity against GFP-labeled Escherichia coli UTI89 assessed as in... | 22519985 |
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells... | 21105658 |
| Escherichia coli | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity at Escherichia coli UTI89 FimH assessed as inhibition of agg... | 22519985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22519985 | 10.1021/jm300192x | Escherichia coli | 7 |
| 21105658 | 10.1021/jm101011y | No relevant target | 5 |
| 21105658 | 10.1021/jm101011y | ADMET | 5 |
| 21105658 | 10.1021/jm101011y | Plasma | 5 |
| 21105658 | 10.1021/jm101011y | Escherichia coli | 4 |
| 21105658 | 10.1021/jm101011y | Type 1 fimbrin D-mannose specific adhesin | 3 |
| 21105658 | 10.1021/jm101011y | Mannose-binding protein C | 1 |
| 21105658 | 10.1021/jm101011y | CD209 antigen | 1 |
| 21105658 | 10.1021/jm101011y | Caco-2 | 1 |
| 21105658 | 10.1021/jm101011y | Liver | 1 |
| 22519985 | 10.1021/jm300192x | No relevant target | 1 |
| 22519985 | 10.1021/jm300192x | Unchecked | 1 |
| 22519985 | 10.1021/jm300192x | ADMET | 1 |
| 22519985 | 10.1021/jm300192x | Plasma | 1 |
Data from ChEMBL 36 via Core Engine