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Compound Detail

CHEMBL1762483

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Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1

Basic Information

ChEMBL ID CHEMBL1762483
Phase Preclinical
Structure Type MOL
InChI Key XCSRSXRUZPDJHS-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

485.0
MW (Da)
5.42
ALogP
6
HBA
0
HBD
51.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClF3N4OS2
MW 484.96
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.39

Activity Summary

IC50 6 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/glucose cotransporter 2
CHEMBL4316
IC50 6.4 6.4 400.0 1
Sodium/glucose cotransporter 2
CHEMBL1075302
IC50 5.92 5.92 1200.0 1
Sodium/glucose cotransporter 2
CHEMBL3884
IC50 5.85 5.85 1400.0 1
SGLT1 protein
CHEMBL1744523
IC50 5.52 5.52 3000.0 1
Sodium/glucose cotransporter 1
CHEMBL4979
IC50 5.16 5.16 7000.0 1
Sodium/glucose cotransporter 1
CHEMBL5374
IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
21398124 10.1016/j.bmcl.2011.02.056 Sodium/glucose cotransporter 2 3
21398124 10.1016/j.bmcl.2011.02.056 Unchecked 3
21398124 10.1016/j.bmcl.2011.02.056 Sodium/glucose cotransporter 1 2
21398124 10.1016/j.bmcl.2011.02.056 SGLT1 protein 1

Data from ChEMBL 36 via Core Engine