Compound Detail
CHEMBL1171278
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COC(=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 | CHEMBL1171278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHSXVUJORQQJOJ-JGLNRKDHSA-N |
2
Targets
5
Activities
3
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
0.32
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.98
Kd 2 meas. best 8.44
EC50 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.44 | 8.42 | 3.6 | 2 |
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | IC50 | 7.98 | 6.18 | 10.4 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.23 | 7.23 | 59.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.01667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 3.6 | nM | 8.44 | Displacement of fluorescently labeled 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3... | 25666045 |
| Unchecked | Kd | = | 3.99 | nM | 8.4 | Binding affinity to biotinylated Escherichia coli FimH-lectin domain after 30 mi... | 22449031 |
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 10.4 | nM | 7.98 | Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expres... | 21105658 |
| Unchecked | EC50 | = | 59.0 | nM | 7.23 | Displacement of 5(6)-FAM-mannoside from Escherichia coli FimH by fluorescence po... | 20507142 |
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 42000.0 | nM | 4.38 | Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells... | 21105658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20507142 | 10.1021/jm100438s | Unchecked | 3 |
| 21105658 | 10.1021/jm101011y | Type 1 fimbrin D-mannose specific adhesin | 3 |
| 25666045 | 10.1021/jm501524q | ADMET | 3 |
| 21105658 | 10.1021/jm101011y | No relevant target | 2 |
| 21105658 | 10.1021/jm101011y | ADMET | 2 |
| 21105658 | 10.1021/jm101011y | Liver | 2 |
| 22449031 | 10.1021/jm300165m | Unchecked | 2 |
| 25666045 | 10.1021/jm501524q | No relevant target | 2 |
| 21105658 | 10.1021/jm101011y | Caco-2 | 1 |
| 21105658 | 10.1021/jm101011y | Plasma | 1 |
| 25666045 | 10.1021/jm501524q | Liver microsome | 1 |
| 25666045 | 10.1021/jm501524q | Unchecked | 1 |
| 25666045 | 10.1021/jm501524q | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine