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Compound Detail

CHEMBL3703785

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COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3703785
Phase Preclinical
Structure Type MOL
InChI Key YYWOPQSTGZVGOE-IFPLKCGESA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

479.4
MW (Da)
2.05
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.52
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 C23H27BrO6
MW 479.37
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.24

Activity Summary

IC50 8 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/glucose cotransporter 2
CHEMBL3884
 IC50 9.36 9.192 0.4 5
Sodium/glucose cotransporter 1
CHEMBL4979
 IC50 7.82 7.82 15.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/glucose cotransporter 2 IC50 = 0.44 nM 9.36 SGLT2 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -
Sodium/glucose cotransporter 2 IC50 = 0.44 nM 9.36 Inhibition of human SGLT2 expressed in CHO cells by methyl-alpha-D-glucopyranosi... 34813882
Sodium/glucose cotransporter 2 IC50 = 0.44 nM 9.36 SGLT2 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -
Sodium/glucose cotransporter 2 IC50 = 1.15 nM 8.94 Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing... -
Sodium/glucose cotransporter 2 IC50 = 1.15 nM 8.94 Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing... -
Sodium/glucose cotransporter 1 IC50 = 15.2 nM 7.82 SGLT1 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -
Sodium/glucose cotransporter 1 IC50 = 15.2 nM 7.82 Inhibition of human SGLT1 expressed in CHO cells by methyl-alpha-D-glucopyranosi... 34813882
Sodium/glucose cotransporter 1 IC50 = 15.2 nM 7.82 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 Sodium/glucose cotransporter 1 1
34813882 10.1016/j.bmcl.2021.128466 Unchecked 1

Data from ChEMBL 36 via Core Engine