Compound Detail
CHEMBL1802190
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COC(=O)c1ccc(-c2cc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1802190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGMPJLJIHTWSMR-GFAJBQDWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.3
MW (Da)
1.63
ALogP
8
HBA
4
HBD
125.7
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 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | IC50 | 7.8 | 6.325 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 16.0 | nM | 7.8 | Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expres... | 21105658 |
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 14000.0 | nM | 4.85 | 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 | Type 1 fimbrin D-mannose specific adhesin | 3 |
| 21105658 | 10.1021/jm101011y | No relevant target | 2 |
| 21105658 | 10.1021/jm101011y | ADMET | 2 |
| 21105658 | 10.1021/jm101011y | Caco-2 | 1 |
| 21105658 | 10.1021/jm101011y | Plasma | 1 |
Data from ChEMBL 36 via Core Engine