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Compound Detail

CHEMBL3703791

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COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3703791
Phase Preclinical
Structure Type MOL
InChI Key GUKIVDOSBYFYLU-SJSRKZJXSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
1.60
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.59
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 C24H30O6
MW 414.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.17

Activity Summary

IC50 9 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/glucose cotransporter 2
CHEMBL3884
 IC50 9.1 9.0514 0.8 7
Sodium/glucose cotransporter 1
CHEMBL4979
 IC50 7.57 7.57 26.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/glucose cotransporter 2 IC50 = 0.793 nM 9.1 Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing... -
Sodium/glucose cotransporter 2 IC50 = 0.79 nM 9.1 SGLT2 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -
Sodium/glucose cotransporter 2 IC50 = 0.79 nM 9.1 Inhibition of human SGLT2 expressed in CHO cells by methyl-alpha-D-glucopyranosi... 34813882
Sodium/glucose cotransporter 2 IC50 = 0.793 nM 9.1 Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing... -
Sodium/glucose cotransporter 2 IC50 = 0.79 nM 9.1 SGLT2 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -
Sodium/glucose cotransporter 2 IC50 = 1.18 nM 8.93 Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing... -
Sodium/glucose cotransporter 2 IC50 = 1.18 nM 8.93 Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing... -
Sodium/glucose cotransporter 1 IC50 = 26.8 nM 7.57 SGLT1 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -
Sodium/glucose cotransporter 1 IC50 = 26.8 nM 7.57 SGLT1 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -

Literature References

PubMed DOI Target Context # Activities
34813882 10.1016/j.bmcl.2021.128466 Sodium/glucose cotransporter 2 1
34813882 10.1016/j.bmcl.2021.128466 ADMET 1

Data from ChEMBL 36 via Core Engine