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Compound Detail

CHEMBL4169379

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COc1cc(O)cc2c1C(=O)[C@]1(O)c3ccc(O)cc3O[C@@H]1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169379
Phase Preclinical
Structure Type MOL
InChI Key VPYUDPKKGAVOOF-HZPDHXFCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
1.29
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O7
MW 316.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 2.09

Activity Summary

IC50 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 380.0 nM 6.42 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells pretre... 29932657

Literature References

PubMed DOI Target Context # Activities
29932657 10.1021/acs.jnatprod.8b00182 RAW264.7 1

Data from ChEMBL 36 via Core Engine