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Compound Detail

CHEMBL496842

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CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3O)c2O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496842
Phase Preclinical
Structure Type MOL
InChI Key YRSOJUCHXHTKQU-QPJJXVBHSA-N

Known Names

3',3'-Dimethylpyrano[3',4']2,4,2'-Trihydroxychalcone
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

338.4
MW (Da)
3.88
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O5
MW 338.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.88

Activity Summary

IC50 2 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.73 4.48 18800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 18800.0 nM 4.73 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 16643064
RAW264.7 IC50 = 59200.0 nM 4.23 Cytotoxicity against mouse RAW264.7 cells by MTT assay 16643064

Literature References

PubMed DOI Target Context # Activities
16643064 10.1021/np0600346 RAW264.7 3
22633833 10.1016/j.ejmech.2012.05.005 RAW264.7 1

Data from ChEMBL 36 via Core Engine