Compound Detail
CHEMBL1852236
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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
Basic Information
| ChEMBL ID | CHEMBL1852236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLNPXKSDQKJSIZ-GJGATLCTSA-N |
1
Targets
4
Activities
2
Assay Types
7
PK Parameters
20
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
Kd 2 meas. best 7.82
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 23500.0 | ng.hr.mL-1 | Mus musculus |
| CL | 53.1 | ml/hr | Mus musculus |
| Cmax | 80000.0 | nM | Mus musculus |
| Cmax | 797109.15 | nM | Mus musculus |
| T1/2 | 0.0055 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| Vz | 25.2 | ml | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 15.0 | nM | 7.82 | Binding affinity to Escherichia coli recombinant 6-His-tagged FimH CRD expressed... | 25666045 |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Displacement of biotinylated-TM PAA from Escherichia coli FimH expressed in Esch... | 23088608 |
| Unchecked | Kd | = | 17.9 | nM | 7.75 | Displacement of fluorescently labeled 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3... | 25666045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25666045 | 10.1021/jm501524q | Mus musculus | 5 |
| 25666045 | 10.1021/jm501524q | ADMET | 4 |
| 25666045 | 10.1021/jm501524q | No relevant target | 3 |
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| 25666045 | 10.1021/jm501524q | Unchecked | 2 |
| 23088608 | 10.1021/jm3010338 | C-type lectin domain family 4 member C | 2 |
| 23088608 | 10.1021/jm3010338 | Unchecked | 2 |
| 23088608 | 10.1021/jm3010338 | Pulmonary surfactant-associated protein D | 1 |
| 23088608 | 10.1021/jm3010338 | Macrophage mannose receptor 1 | 1 |
| 23088608 | 10.1021/jm3010338 | C-type lectin domain family 4 member M | 1 |
| 23088608 | 10.1021/jm3010338 | CD209 antigen | 1 |
| 23088608 | 10.1021/jm3010338 | Mannose-binding protein C | 1 |
| 23088608 | 10.1021/jm3010338 | C-type lectin domain family 4 member K | 1 |
| 23088608 | 10.1021/jm3010338 | C-type lectin domain family 6 member A | 1 |
| 25666045 | 10.1021/jm501524q | Molecular identity unknown | 1 |
| 25666045 | 10.1021/jm501524q | Liver microsome | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine