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Compound Detail

CHEMBL4459819

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C/C=C/c1cc(OC)c(O[C@@H](C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459819
Phase Preclinical
Structure Type MOL
InChI Key KDGYLZNIUHEJCM-VFNNOXKTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.41
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H28O7
MW 416.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.33

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 14000.0 nM 4.85 Inhibition of LPS-induced NO production in mouse RAW264.7 cells incubated for 24... 31642320

Literature References

PubMed DOI Target Context # Activities
31642320 10.1021/acs.jnatprod.9b00520 RAW264.7 2

Data from ChEMBL 36 via Core Engine