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Compound Detail

CHEMBL5073156

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COc1cc(C)c(C(=O)c2c(O)cc(O)cc2O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5073156
Phase Preclinical
Structure Type MOL
InChI Key VUFNSHKKAXDCBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
2.36
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16O6
MW 304.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.71

Activity Summary

IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 39000.0 nM 4.41 Antiinflammatory activity in mouse RAW 264.7 cells assessed as inhibition of LPS... 35007071

Literature References

PubMed DOI Target Context # Activities
35007071 10.1021/acs.jnatprod.1c00900 RAW264.7 1

Data from ChEMBL 36 via Core Engine