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Compound Detail

CHEMBL1812593

ISOWIGHTEONE HYDRATE
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CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O.O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812593
Name ISOWIGHTEONE HYDRATE
Phase Preclinical
Structure Type MOL
InChI Key WFALQMZTKNBBMO-UHFFFAOYSA-N
Parent Compound CHEMBL464460
Active Moiety CHEMBL464460
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.09
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O6
MW 356.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.89

Activity Summary

IC50 2 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.81 4.81 15620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15620.0 nM 4.81 Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition of p-ni... 21619045

Literature References

PubMed DOI Target Context # Activities
21619045 10.1021/np100896w Enoyl-acyl-carrier protein reductase 2
21619045 10.1021/np100896w Unchecked 2

Data from ChEMBL 36 via Core Engine