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Compound Detail

CHEMBL1172857

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CC(=O)Nc1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172857
Phase Preclinical
Structure Type MOL
InChI Key WZORKURWRUXORY-SLHNCBLASA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
0.49
ALogP
7
HBA
5
HBD
128.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO7
MW 389.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.57

Activity Summary

EC50 1 meas. best 7.16
Kd 1 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.94 8.94 1.1 1
Unchecked
CHEMBL612545
 EC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.14 nM 8.94 Binding affinity to biotinylated Escherichia coli FimH-lectin domain after 30 mi... 22449031
Unchecked EC50 = 70.0 nM 7.16 Displacement of 5(6)-FAM-mannoside from Escherichia coli FimH by fluorescence po... 20507142

Literature References

PubMed DOI Target Context # Activities
20507142 10.1021/jm100438s Unchecked 2
22449031 10.1021/jm300165m Unchecked 2

Data from ChEMBL 36 via Core Engine