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Compound Detail

CHEMBL4105372

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COc1ccc(COc2cc3c(cc2-c2ccc(C(F)(F)F)cc2)C(=O)CO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4105372
Phase Preclinical
Structure Type MOL
InChI Key KXRXGFUGGMYLIZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
5.54
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.55
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 C23H17F3O4
MW 414.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.96 4.96 10940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10940.0 nM 4.96 Inhibition of baker's yeast alpha-glucosidase incubated for 30 mins using p-nitr... 28651984

Literature References

PubMed DOI Target Context # Activities
28651984 10.1016/j.bmcl.2017.06.040 Unchecked 1

Data from ChEMBL 36 via Core Engine