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Compound Detail

CHEMBL3703801

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COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3703801
Phase Preclinical
Structure Type MOL
InChI Key APGNBALCJRLEHA-KQDNOMNESA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
1.39
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.56
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 C22H25ClO7
MW 436.89
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.20

Activity Summary

IC50 8 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/glucose cotransporter 2
CHEMBL3884
 IC50 8.77 8.764 1.7 5
Sodium/glucose cotransporter 1
CHEMBL4979
 IC50 7.46 7.46 34.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/glucose cotransporter 2 IC50 = 1.7 nM 8.77 SGLT2 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -
Sodium/glucose cotransporter 2 IC50 = 1.7 nM 8.77 SGLT2 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -
Sodium/glucose cotransporter 2 IC50 = 1.72 nM 8.76 Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing... -
Sodium/glucose cotransporter 2 IC50 = 1.72 nM 8.76 Inhibition of human SGLT2 expressed in CHO cells by methyl-alpha-D-glucopyranosi... 34813882
Sodium/glucose cotransporter 2 IC50 = 1.72 nM 8.76 Inhibition Assay: For sodium-dependent glucose transport assay, cells expressing... -
Sodium/glucose cotransporter 1 IC50 = 34.4 nM 7.46 SGLT1 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... -
Sodium/glucose cotransporter 1 IC50 = 34.4 nM 7.46 Inhibition of human SGLT1 expressed in CHO cells by methyl-alpha-D-glucopyranosi... 34813882
Sodium/glucose cotransporter 1 IC50 = 34.4 nM 7.46 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
34813882 10.1016/j.bmcl.2021.128466 ADMET 1

Data from ChEMBL 36 via Core Engine