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Compound Detail

CHEMBL4128855

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OCCc1cc(O)c(O)c(-c2cc(CCO)cc(O)c2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128855
Phase Preclinical
Structure Type MOL
InChI Key KQHMQCWRPFEOBO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
1.25
ALogP
6
HBA
6
HBD
121.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18O6
MW 306.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.89

Activity Summary

IC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of yeast alpha-glucosidase using p-nitrophenyl-alpha-glucopyranoside ... 28497968

Literature References

PubMed DOI Target Context # Activities
28497968 10.1021/acs.jnatprod.7b00250 Unchecked 2

Data from ChEMBL 36 via Core Engine