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Compound Detail

CHEMBL3690978

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CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3CCOC)nn2-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3690978
Phase Preclinical
Structure Type MOL
InChI Key PZXSHKLVUQKOAF-JOCHJYFZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.47
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O3
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/glucose cotransporter 1
CHEMBL4979
 IC50 8.57 8.57 2.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/glucose cotransporter 1 IC50 = 2.7 nM 8.57 Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x10... -
Sodium/glucose cotransporter 1 IC50 = 2.7 nM 8.57 Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x10... -

Data from ChEMBL 36 via Core Engine