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Compound Detail

CHEMBL4213599

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CC1(C)CCc2cc(CC3=C(c4ccc(O)cc4)C(O)OC3=O)ccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213599
Phase Preclinical
Structure Type MOL
InChI Key QCPXFZKWSHOJCI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.37
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H22O5
MW 366.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.34

Activity Summary

IC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha glucosidase
CHEMBL3833502
 IC50 4.87 4.87 13360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha glucosidase IC50 = 13360.0 nM 4.87 Inhibition of alpha-glucosidase (unknown origin) using p-nitro-phenyl-alpha-D-gl... 29295795

Literature References

PubMed DOI Target Context # Activities
29295795 10.1016/j.bmcl.2017.12.049 Alpha glucosidase 1
29295795 10.1016/j.bmcl.2017.12.049 No relevant target 1

Data from ChEMBL 36 via Core Engine