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Compound Detail

CHEMBL291501

RESVERATROL 4'-METHYL ETHER
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COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291501
Name RESVERATROL 4'-METHYL ETHER
Phase Preclinical
Structure Type MOL
InChI Key IHVRWFJGOIWMGC-NSCUHMNNSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
3.28
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.81
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 C15H14O3
MW 242.27
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.51

Activity Summary

IC50 4 meas. best 6.1
Ki 4 meas. best 6.8
EC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A1
CHEMBL2231
 Ki 6.8 6.8 160.0 2
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.1 6.1 800.0 1
Cytochrome P450 1B1
CHEMBL4878
 Ki 5.69 5.685 2060.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.62 5.62 2400.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.71 4.71 19600.0 1
HT-29
CHEMBL384
 IC50 4.61 4.61 24500.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.59 4.59 25800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A1 Ki = 160.0 nM 6.8 Inhibition of CYP1A1 (unknown origin) -
Cytochrome P450 1A1 Ki = 160.0 nM 6.8 Inhibition of recombinant human CYP1A1 expressed in supersomes coexpressing NADP... 28458135
Cytochrome P450 1B1 IC50 = 800.0 nM 6.1 Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deet... -
Cytochrome P450 1B1 Ki = 2060.0 nM 5.69 Inhibition of recombinant human CYP1B1 expressed in supersomes coexpressing NADP... 28458135
Cytochrome P450 1B1 Ki = 2100.0 nM 5.68 Inhibition of CYP1B1 (unknown origin) -
NON-PROTEIN TARGET EC50 = 2400.0 nM 5.62 Antioxidant activity assessed as decrease in initial quantity of DPPH measured u... -
Prostaglandin G/H synthase 2 IC50 = 19600.0 nM 4.71 Inhibition of COX2 18487053
HT-29 IC50 = 24500.0 nM 4.61 Cytotoxicity against human HT-29 cells after 3 days by [3H]thymidine incorporati... 20627379
Prostaglandin G/H synthase 1 IC50 = 25800.0 nM 4.59 Inhibition of COX1 18487053

Literature References

PubMed DOI Target Context # Activities
29407944 10.1016/j.ejmech.2018.01.037 Danio rerio 3
28576617 10.1016/j.bmcl.2017.05.025 Transient receptor potential cation channel subfamily A member 1 2
10714491 10.1016/s0960-894x(99)00702-7 Mus musculus 2
29407944 10.1016/j.ejmech.2018.01.037 SH-SY5Y 2
9392877 10.1021/np970069t Platelet 2
29407944 10.1016/j.ejmech.2018.01.037 RAW264.7 2
29402747 10.1016/j.bmcl.2018.01.063 Estrogen receptor 2
17316918 10.1016/j.ejmech.2006.12.012 NON-PROTEIN TARGET 2
17316918 10.1016/j.ejmech.2006.12.012 Unchecked 2
16250636 10.1021/jm050528k MDA-MB-231 1
18487053 10.1016/j.bmc.2008.04.031 Prostaglandin G/H synthase 2 1
18487053 10.1016/j.bmc.2008.04.031 Prostaglandin G/H synthase 1 1
18272370 10.1016/j.bmc.2008.01.051 Peroxisome proliferator-activated receptor alpha 1
17883259 10.1021/np070260v Helicobacter pylori 1
12036362 10.1021/jm010119y DU-145 1
12036362 10.1021/jm010119y KM-20L2 1
12036362 10.1021/jm010119y Unchecked 1
12036362 10.1021/jm010119y MCF7 1
12036362 10.1021/jm010119y BXPC-3 1
12036362 10.1021/jm010119y P388 1

Data from ChEMBL 36 via Core Engine