Compound Detail
CHEMBL1172856
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CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL1172856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFTSDWMJWKJCAA-JGLNRKDHSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
-0.11
ALogP
7
HBA
5
HBD
128.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.87
EC50 1 meas. best 7.12
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.12 | 7.12 | 75.0 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 75.0 | nM | 7.12 | Displacement of 5(6)-FAM-mannoside from Escherichia coli FimH by fluorescence po... | 20507142 |
| Escherichia coli | IC50 | = | 1350.0 | nM | 5.87 | Antibacterial activity against Escherichia coli K-12 ATCC 25404 assessed as inhi... | 22449031 |
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 1350.0 | nM | 5.87 | Inhibition of Escherichia coli UTI89 FimH-mediated biofilm formation after 48 hr... | 27689912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22449031 | 10.1021/jm300165m | Unchecked | 3 |
| 27689912 | 10.1021/acs.jmedchem.6b00948 | Type 1 fimbrin D-mannose specific adhesin | 3 |
| 20507142 | 10.1021/jm100438s | Unchecked | 2 |
| 22449031 | 10.1021/jm300165m | Escherichia coli | 1 |
| 35777073 | 10.1021/acs.jmedchem.1c01039 | Type 1 fimbrin D-mannose specific adhesin | 1 |
Data from ChEMBL 36 via Core Engine