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Compound Detail

CHEMBL1761712

DEHYDROCONIFERYL ALCOHOL
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COc1cc([C@@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761712
Name DEHYDROCONIFERYL ALCOHOL
Phase Preclinical
Structure Type MOL
InChI Key KUSXBOZNRPQEON-GWKPYITFSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.62
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.98

Activity Summary

IC50 3 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.07 5.07 8500.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.26 4.26 54600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 8500.0 nM 5.07 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells preinc... 21435874
Hep 3B2 IC50 = 54600.0 nM 4.26 Cytotoxicity against human Hep3B cells assessed as decrease in cell viability af... 29567344

Literature References

PubMed DOI Target Context # Activities
29567344 10.1016/j.bmcl.2018.03.043 HepG2 15
14518939 10.1021/jf034644c Allium cepa 4
14518939 10.1021/jf034644c Solanum lycopersicum 4
14518939 10.1021/jf034644c Lactuca sativa 4
14518939 10.1021/jf034644c Lepidium sativum 3
21435874 10.1016/j.bmcl.2011.02.102 RAW264.7 1
29567344 10.1016/j.bmcl.2018.03.043 Hep 3B2 1

Data from ChEMBL 36 via Core Engine