Compound Detail
CHEMBL1802186
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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)cc2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1802186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVDVUAHYVCAUSU-DKNLRZDWSA-M |
| Parent Compound | CHEMBL1852236 |
| Active Moiety | CHEMBL1852236 |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
0.23
ALogP
7
HBA
5
HBD
136.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | IC50 | 7.77 | 6.06 | 17.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19300.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 139900.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 91401.85 | nM | Mus musculus |
| Cmax | 1354022.74 | 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 | = | 17.1 | nM | 7.77 | Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expres... | 21105658 |
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 45000.0 | nM | 4.35 | Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells... | 21105658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21105658 | 10.1021/jm101011y | Escherichia coli | 4 |
| 21105658 | 10.1021/jm101011y | Plasma | 4 |
| 21105658 | 10.1021/jm101011y | Type 1 fimbrin D-mannose specific adhesin | 3 |
| 21105658 | 10.1021/jm101011y | No relevant target | 3 |
| 21105658 | 10.1021/jm101011y | ADMET | 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 |
Data from ChEMBL 36 via Core Engine