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Compound Detail

CHEMBL7983

PROPYL GALLATE
Phase I
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Phase I
CCCOC(=O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7983
Name PROPYL GALLATE
Phase Phase I
Structure Type MOL
InChI Key ZTHYODDOHIVTJV-UHFFFAOYSA-N

Known Names

Anhydrous propyl gallate (e 310) E-310 E310 FEMA NO. 2947 Gallic acid, propyl ester INS NO.310 INS-310 NSC-2626 Propyl gallate Propyl gallate (e 310)
8
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
10
Known Names

Molecular Properties

212.2
MW (Da)
1.37
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C10H12O5
MW 212.20
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.46

Activity Summary

IC50 25 meas. best 5.85
EC50 1 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.85 4.7525 1410.0 4
Radical scavenging activity
CHEMBL613712
 IC50 5.36 4.5867 4400.0 6
Rattus norvegicus
CHEMBL376
 IC50 5.35 5.0575 4500.0 4
No relevant target
CHEMBL2362975
 IC50 5.21 4.75 6100.0 3
Unchecked
CHEMBL612545
 IC50 4.61 4.61 24600.0 1
L929
CHEMBL612267
 IC50 4.4 4.4 40000.0 1
Cavia porcellus
CHEMBL369
 IC50 4.3 4.3 50000.0 1
ADMET
CHEMBL612558
 EC50 4.08 4.08 84000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1410.0 nM 5.85 Antioxidant activity assessed by superoxide anion scavenging assay 8991956
Radical scavenging activity IC50 = 4400.0 nM 5.36 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins 19848432
Rattus norvegicus IC50 = 4500.0 nM 5.35 Inhibition of microsomal lipid peroxidation induced by CCl4/NADPH in rat liver 7629818
Rattus norvegicus IC50 = 4900.0 nM 5.31 Inhibition of microsomal lipid peroxidation induced by [Fe(2+)]/ascorbate in rat... 7629818
No relevant target IC50 = 6100.0 nM 5.21 Antioxidant activity assessed as DPPH radical scavenging capacity after 30 mins ... 24928405
Rattus norvegicus IC50 = 8000.0 nM 5.1 Inhibition of microsomal lipid peroxidation induced by [Fe(3+)]-ADP/NADPH in rat... 7629818
NON-PROTEIN TARGET IC50 = 12000.0 nM 4.92 Cytotoxicity against mouse WEHI231 cells 23291333
Unchecked IC50 = 24600.0 nM 4.61 Superoxide radical scavenging activity by NBT reduction assay 17624791
Radical scavenging activity IC50 = 30460.0 nM 4.52 Antioxidant activity assessed as DPPH free radical scavenging activity in cell-f... 20828889
No relevant target IC50 = 30270.0 nM 4.52 Antioxidant activity assessed as DPPH radical scavenging activity 31761383
No relevant target IC50 = 30300.0 nM 4.52 Antioxidant activity assessed as DPPH free radical scavenging activity incubated... 25069019
Radical scavenging activity IC50 = 30000.0 nM 4.52 Antioxidant activity assessed as DPPH radical scavenging activity 15730241
Rattus norvegicus IC50 = 33900.0 nM 4.47 IC50 value was evaluated by measuring the 50% inhibition of peroxyl scavenging a... 7629818
L929 IC50 = 40000.0 nM 4.4 Cytotoxicity against mouse L929 cells 23291333
Radical scavenging activity IC50 = 40800.0 nM 4.39 Antioxidant activity of the compound assessed as DPPH radical scavenging activit... 23603045
Radical scavenging activity IC50 = 40800.0 nM 4.39 Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ... 24185379
Radical scavenging activity IC50 = 46100.0 nM 4.34 Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ... 12350144
Cavia porcellus IC50 = 50000.0 nM 4.3 Antioxidative activity was evaluated by using the lipid peroxidation of guinea p... 10230633
NON-PROTEIN TARGET IC50 = 66700.0 nM 4.18 Antioxidant activity assessed by singlet oxygen scavenging assay 8991956
ADMET EC50 = 84000.0 nM 4.08 Antioxidant activity was evaluated by measuring the inhibition of oxidation of A... 10636251

Literature References

PubMed DOI Target Context # Activities
7629818 10.1021/jm00014a032 Rattus norvegicus 8
11212107 10.1016/s0960-894x(00)00656-9 Staphylococcus aureus 4
8991956 10.1021/np960040+ NON-PROTEIN TARGET 3
24928405 10.1016/j.bmcl.2014.05.050 No relevant target 3
11212107 10.1016/s0960-894x(00)00656-9 Salmonella enterica 2
11755333 10.1016/s0960-894x(01)00663-1 Staphylococcus aureus 2
- 10.1007/s00044-010-9391-5 Radical scavenging activity 2
11212107 10.1016/s0960-894x(00)00656-9 Aspergillus niger 2
11212107 10.1016/s0960-894x(00)00656-9 Candida albicans 2
11212107 10.1016/s0960-894x(00)00656-9 Zygosaccharomyces bailii 2
11212107 10.1016/s0960-894x(00)00656-9 Saccharomyces cerevisiae 2
11212107 10.1016/s0960-894x(00)00656-9 Bacillus subtilis 2
11212107 10.1016/s0960-894x(00)00656-9 Proteus vulgaris 2
11212107 10.1016/s0960-894x(00)00656-9 Klebsiella aerogenes 2
11212107 10.1016/s0960-894x(00)00656-9 Pseudomonas aeruginosa 2
11212107 10.1016/s0960-894x(00)00656-9 Escherichia coli 2
11212107 10.1016/s0960-894x(00)00656-9 Cutibacterium acnes 2
11212107 10.1016/s0960-894x(00)00656-9 Streptococcus mutans 2
11212107 10.1016/s0960-894x(00)00656-9 Micrococcus luteus 2
11212107 10.1016/s0960-894x(00)00656-9 Corynebacterium ammoniagenes 2

Data from ChEMBL 36 via Core Engine