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Compound Detail

CHEMBL257556

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COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(O)c3)O2)cc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257556
Phase Preclinical
Structure Type MOL
InChI Key CDLANTQZSUXRAX-DEYYWGMASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.73
ALogP
7
HBA
5
HBD
119.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24O7
MW 376.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.88

Activity Summary

IC50 2 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver
CHEMBL613580
 IC50 4.66 4.66 21860.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.4 4.4 39890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver IC50 = 21860.0 nM 4.66 Antioxidant activity in BALB/c mouse liver microsomes assessed as inhibition of ... 18177011
NON-PROTEIN TARGET IC50 = 39890.0 nM 4.4 Antioxidant activity assessed as superoxide radical anion scavenging activity 18177011

Literature References

PubMed DOI Target Context # Activities
18177011 10.1021/np070114p Hepatocyte 2
18177011 10.1021/np070114p Liver 2
18177011 10.1021/np070114p KB 1
18177011 10.1021/np070114p NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine