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Compound Detail

CHEMBL597744

TRIACETYLRESVERATROL
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CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597744
Name TRIACETYLRESVERATROL
Phase Preclinical
Structure Type MOL
InChI Key PDAYUJSOJIMKIS-SNAWJCMRSA-N
5
Targets
8
Activities
3
Assay Types
1
PK Parameters
18
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.63
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O6
MW 354.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.17

Activity Summary

IC50 6 meas. best 5.47
EC50 1 meas. best 5.12
Ki 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transthyretin
CHEMBL3194
 Ki 5.66 5.66 2200.0 1
A549
CHEMBL392
 IC50 5.47 5.25 3400.0 2
HeLa
CHEMBL399
 IC50 5.47 5.47 3400.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.12 5.12 7500.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.93 4.93 11800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transthyretin Ki = 2200.0 nM 5.66 Inhibition of recombinant N-terminal hexa-histidine tagged TTR V30M mutant (unkn... 37910439
Unchecked IC50 = 3400.0 nM 5.47 Cytotoxicity against human ALL5 cells after 120 hrs by MTT method 28499732
HeLa IC50 = 3400.0 nM 5.47 Anticancer activity against human HeLa cells assessed as cell growth inhibition ... 32485531
A549 IC50 = 3400.0 nM 5.47 Anticancer activity against human A549 cells assessed as cell growth inhibition ... 32485531
Unchecked IC50 = 3400.0 nM 5.47 Anticancer activity against Lung adenocarcinoma cell line assessed as cell growt... 32485531
Transient receptor potential cation channel subfamily A member 1 EC50 = 7500.0 nM 5.12 Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of... 26750258
A549 IC50 = 9430.0 nM 5.03 Anticancer activity against human A549 cells assessed as cell growth inhibition ... 32485531
Transient receptor potential cation channel subfamily A member 1 IC50 = 11800.0 nM 4.93 Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... 26750258

Literature References

PubMed DOI Target Context # Activities
28499732 10.1016/j.bmcl.2017.04.066 Unchecked 18
37910439 10.1021/acs.jmedchem.3c01698 Transthyretin 4
21826253 10.1021/ml100159p Mus musculus 3
26750258 10.1016/j.bmcl.2015.12.065 Transient receptor potential cation channel subfamily A member 1 3
37910439 10.1021/acs.jmedchem.3c01698 No relevant target 2
20022501 10.1016/j.bmcl.2009.12.006 PANC-1 2
32485531 10.1016/j.ejmech.2020.112356 A549 2
32485531 10.1016/j.ejmech.2020.112356 HeLa 2
28576617 10.1016/j.bmcl.2017.05.025 Transient receptor potential cation channel subfamily A member 1 2
26750258 10.1016/j.bmcl.2015.12.065 Transient receptor potential cation channel subfamily V member 1 2
21826253 10.1021/ml100159p Serum 2
28049589 10.1016/j.bmcl.2016.12.056 Dual specificity protein kinase CLK1 1
28499732 10.1016/j.bmcl.2017.04.066 HeLa 1
25014026 10.1021/np5002576 Candida albicans 1
24462176 10.1016/j.bmc.2014.01.008 Unchecked 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
32485531 10.1016/j.ejmech.2020.112356 Unchecked 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1

Data from ChEMBL 36 via Core Engine