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Compound Detail

CHEMBL108861

METHYLEUGENOL
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C=CCc1ccc(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108861
Name METHYLEUGENOL
Phase Preclinical
Structure Type MOL
InChI Key ZYEMGPIYFIJGTP-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
2.43
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H14O2
MW 178.23
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.38

Activity Summary

EC50 6 meas. best 4.55
IC50 5 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.55 4.55 28000.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 4.4 4.4 40000.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 4.33 4.33 46500.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 4.3 4.3 50600.0 1
Unchecked
CHEMBL612545
 IC50 4.02 4.02 96100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 28000.0 nM 4.55 Transactivation of PPAR expressed in HepG2 cells after 20 hrs by luminescence as... 22381047
Peroxisome proliferator-activated receptor gamma EC50 = 40000.0 nM 4.4 Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hr... 22381047
Peroxisome proliferator-activated receptor alpha EC50 = 46500.0 nM 4.33 Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hr... 22381047
Peroxisome proliferator-activated receptor delta EC50 = 50600.0 nM 4.3 Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs... 22381047
Unchecked IC50 = 96100.0 nM 4.02 Inhibition of soybean 15-lipoxygenase 19157886
Unchecked IC50 = 96100.0 nM 4.02 Inhibition of 15-lipoxygenase form soybean 19251422

Literature References

PubMed DOI Target Context # Activities
12568544 10.1021/jf0208278 Dermatophagoides farinae 10
- 10.1016/j.cropro.2009.12.007 Phytophthora cactorum 7
12568544 10.1021/jf0208278 Dermatophagoides pteronyssinus 5
20225858 10.1021/jf9045123 Trichoplusia ni 4
28826085 10.1016/j.ejmech.2017.08.030 Peritoneal macrophage 3
15780639 10.1016/j.bmcl.2005.01.070 Mus musculus 2
10543891 10.1021/np9805443 Trichophyton mentagrophytes 2
10543891 10.1021/np9805443 Nannizzia gypsea 2
10543891 10.1021/np9805443 Microsporum canis 2
10543891 10.1021/np9805443 Trichophyton rubrum 2
10543891 10.1021/np9805443 Epidermophyton floccosum 2
28826085 10.1016/j.ejmech.2017.08.030 Leishmania donovani 2
28826085 10.1016/j.ejmech.2017.08.030 ADMET 2
1517735 10.1021/np50083a010 Saccharomyces cerevisiae 1
1517735 10.1021/np50083a010 Cyberlindnera jadinii 1
1517735 10.1021/np50083a010 Penicillium chrysogenum 1
1517735 10.1021/np50083a010 Escherichia coli 1
1517735 10.1021/np50083a010 Bacillus subtilis 1
1517735 10.1021/np50083a010 Malassezia furfur 1
1517735 10.1021/np50083a010 Cutibacterium acnes 1

Data from ChEMBL 36 via Core Engine