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Compound Detail

CHEMBL1762505

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O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762505
Phase Preclinical
Structure Type MOL
InChI Key SQEQQCICFNBUOP-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

533.8
MW (Da)
5.90
ALogP
5
HBA
0
HBD
60.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18Cl3F3N4O2
MW 533.77
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.30

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/glucose cotransporter 2
CHEMBL3884
 IC50 8.0 7.855 10.0 4
Sodium/glucose cotransporter 1
CHEMBL4979
 IC50 5.2 5.125 6290.0 2
Sodium/myo-inositol cotransporter 2
CHEMBL1744524
 IC50 5.04 5.04 9200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/glucose cotransporter 2 IC50 = 10.0 nM 8.0 Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]... 21398124
Sodium/glucose cotransporter 2 IC50 = 10.0 nM 8.0 Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]... 21565497
Sodium/glucose cotransporter 2 IC50 = 19.0 nM 7.72 Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]... 21398124
Sodium/glucose cotransporter 2 IC50 = 20.0 nM 7.7 Displacement of [3H]dapagliflozin from human SGLT2 expressed in CHO cells after ... 21398124
Sodium/glucose cotransporter 1 IC50 = 6290.0 nM 5.2 Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]... 21398124
Sodium/glucose cotransporter 1 IC50 = 9000.0 nM 5.05 Inhibition of human SGLT1 21565497
Sodium/myo-inositol cotransporter 2 IC50 = 9200.0 nM 5.04 Inhibition of SGLT6 expressed in CHO cells assessed as inhibition of [14C]-alpha... 21398124

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 2
21398124 10.1016/j.bmcl.2011.02.056 Liver microsomes 2
21565497 10.1016/j.bmcl.2011.04.053 Sodium/glucose cotransporter 2 2
21565497 10.1016/j.bmcl.2011.04.053 Liver microsomes 2
21398124 10.1016/j.bmcl.2011.02.056 Sodium/glucose cotransporter 1 1
21398124 10.1016/j.bmcl.2011.02.056 Sodium/myo-inositol cotransporter 2 1
21565497 10.1016/j.bmcl.2011.04.053 No relevant target 1
21565497 10.1016/j.bmcl.2011.04.053 Sodium/glucose cotransporter 1 1
21565497 10.1016/j.bmcl.2011.04.053 Liver 1

Data from ChEMBL 36 via Core Engine