Compound Detail
CHEMBL2064304
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OC[C@H]1O[C@H](Oc2ccc(-n3ccc4ccccc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2064304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKSGPURFSNZUCC-SLHNCBLASA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
405.8
MW (Da)
1.46
ALogP
7
HBA
4
HBD
104.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.83 | 7.83 | 14.9 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 5.08 | 4.89 | 8300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 19300.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 14.9 | nM | 7.83 | Displacement of [TMPAA]-biotin from Escherichia coli His6-tagged FimH carbohydra... | 22519985 |
| Escherichia coli | IC50 | = | 8300.0 | nM | 5.08 | Antagonist activity at Escherichia coli UTI89 FimH assessed as inhibition of agg... | 22519985 |
| Escherichia coli | IC50 | = | 20140.0 | nM | 4.7 | Antibacterial activity against GFP-labeled Escherichia coli UTI89 assessed as in... | 22519985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22519985 | 10.1021/jm300192x | Escherichia coli | 5 |
| 22519985 | 10.1021/jm300192x | No relevant target | 2 |
| 22519985 | 10.1021/jm300192x | Unchecked | 2 |
| 22519985 | 10.1021/jm300192x | ADMET | 2 |
| 22519985 | 10.1021/jm300192x | Plasma | 2 |
| 22519985 | 10.1021/jm300192x | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine