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Compound Detail

CHEMBL1172931

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COC(=O)c1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172931
Phase Preclinical
Structure Type MOL
InChI Key RDPGEODUWQEQAR-JLDUMIBSSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
-1.35
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H18O8
MW 314.29
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.24

Activity Summary

EC50 1 meas. best 7.08
Kd 1 meas. best 8.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.56 8.56 2.7 1
Unchecked
CHEMBL612545
 EC50 7.08 7.08 84.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 2.72 nM 8.56 Binding affinity to biotinylated Escherichia coli FimH-lectin domain after 30 mi... 22449031
Unchecked EC50 = 84.0 nM 7.08 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