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Compound Detail

CHEMBL3654346

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OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC4CCO4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O

Basic Information

ChEMBL ID CHEMBL3654346
Phase Preclinical
Structure Type MOL
InChI Key MTFDMGPHMDXIIT-WLNBBENOSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
1.61
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClO7
MW 450.92
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.74

Activity Summary

IC50 12 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/glucose cotransporter 2
CHEMBL3884
IC50 8.31 8.1033 4.9 6
Sodium/glucose cotransporter 1
CHEMBL4979
IC50 5.84 5.7567 1447.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/glucose cotransporter 2 IC50 = 4.9 nM 8.31 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 2 IC50 = 4.9 nM 8.31 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 2 IC50 = 8.7 nM 8.06 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 2 IC50 = 8.7 nM 8.06 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 2 IC50 = 11.4 nM 7.94 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 2 IC50 = 11.4 nM 7.94 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 1 IC50 = 1447.0 nM 5.84 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 1 IC50 = 1447.0 nM 5.84 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 1 IC50 = 1638.0 nM 5.79 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 1 IC50 = 1638.0 nM 5.79 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 1 IC50 = 2286.0 nM 5.64 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -
Sodium/glucose cotransporter 1 IC50 = 2286.0 nM 5.64 Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScr... -

Data from ChEMBL 36 via Core Engine