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Compound Detail

CHEMBL4096720

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CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2cc(O)ccc2O)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096720
Phase Preclinical
Structure Type MOL
InChI Key PXLVYLVZICPHKW-WIRORWGXSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
5.10
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H26O4
MW 342.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.79

Activity Summary

IC50 7 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.52 6.195 300.0 4
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL3593154
 IC50 4.91 4.91 12300.0 2
Sucrase-isomaltase, intestinal
CHEMBL3114
 IC50 4.17 4.17 67600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 300.0 nM 6.52 Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl alpha-D-glucop... 27839787
Unchecked IC50 = 380.0 nM 6.42 Inhibition of rat small intestinal mucosal alpha-glucosidase using p-nitrophenyl... 29634260
Unchecked IC50 = 400.0 nM 6.4 Inhibition of alpha-glucosidase in rat small intestinal mucosa assessed as reduc... 27839787
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of maltase in rat small intestinal mucosa assessed as reduction in gl... 27839787
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 12300.0 nM 4.91 Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substra... 27839787
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 12300.0 nM 4.91 Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method 29634260
Sucrase-isomaltase, intestinal IC50 = 67600.0 nM 4.17 Inhibition of sucrase in rat small intestinal mucosa assessed as reduction in gl... 27839787

Literature References

PubMed DOI Target Context # Activities
27839787 10.1016/j.ejmech.2016.11.015 Mus musculus 27
27839787 10.1016/j.ejmech.2016.11.015 Unchecked 4
27839787 10.1016/j.ejmech.2016.11.015 3-hydroxy-3-methylglutaryl-coenzyme A reductase 3
27839787 10.1016/j.ejmech.2016.11.015 Sucrase-isomaltase, intestinal 1
29634260 10.1021/acs.jmedchem.8b00107 Unchecked 1
29634260 10.1021/acs.jmedchem.8b00107 3-hydroxy-3-methylglutaryl-coenzyme A reductase 1

Data from ChEMBL 36 via Core Engine