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Compound Detail

CHEMBL1631886

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O=c1oc2cc(O)ccc2c(O)c1-c1c(O)ccc(O)c1-c1c(O)c2ccc(O)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631886
Phase Preclinical
Structure Type MOL
InChI Key JZMZXKOQJVNHHU-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
3.47
ALogP
10
HBA
6
HBD
181.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H14O10
MW 462.37
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness 0.68

Activity Summary

IC50 2 meas. best 6.07
Ki 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.23 6.23 587.0 1
Unchecked
CHEMBL612545
 IC50 6.07 5.06 860.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 587.0 nM 6.23 Noncompetitive inhibition of alpha-glucosidase by Lineweaver-Burk plot 21053896
Unchecked IC50 = 860.0 nM 6.07 Inhibition of alpha-glucosidase using para-nitrophenyl substrate 21053896
Unchecked IC50 = 88360.0 nM 4.05 Inhibition of alpha-glucosidase compound administered simultaneously with para-n... 21053896

Literature References

PubMed DOI Target Context # Activities
21053896 10.1021/jm100757r Unchecked 17

Data from ChEMBL 36 via Core Engine