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Compound Detail

CHEMBL16121

DODECYL GALLATE
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CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16121
Name DODECYL GALLATE
Phase Preclinical
Structure Type MOL
InChI Key RPWFJAMTCNSJKK-UHFFFAOYSA-N

Known Names

E312
12
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

338.4
MW (Da)
4.88
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H30O5
MW 338.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.46

Activity Summary

IC50 17 meas. best 7.21
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene monooxygenase
CHEMBL4241
 IC50 7.21 7.21 61.0 2
Hepatitis C virus
CHEMBL379
 EC50 6.4 6.4 400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.5567 1000.0 3
MDA-MB-231
CHEMBL400
 IC50 6.0 6.0 1000.0 1
L929
CHEMBL612267
 IC50 6.0 6.0 1000.0 1
HL-60
CHEMBL383
 IC50 5.96 5.22 1100.0 2
Seed linoleate 13S-lipoxygenase-1
CHEMBL4586
 IC50 5.96 5.96 1100.0 1
L1210
CHEMBL386
 IC50 4.96 4.96 10900.0 1
CCRF-CEM
CHEMBL382
 IC50 4.81 4.565 15460.0 2
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 2
ADMET
CHEMBL612558
 IC50 4.52 4.52 30000.0 1
B16-F10
CHEMBL612656
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene monooxygenase IC50 = 61.0 nM 7.21 Compound was evaluated for its inhibitory activity against recombinant rat SE(sq... 11086721
Squalene monooxygenase IC50 = 61.0 nM 7.21 Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... 11520216
Hepatitis C virus EC50 = 400.0 nM 6.4 Antiviral activity against HCV genotype 1b I389luc-ubi-neo/NS3-3'/5.1 replicons ... 25617695
MDA-MB-231 IC50 = 1000.0 nM 6.0 Cytotoxicity against human MDA-MB-231 cells 23291333
L929 IC50 = 1000.0 nM 6.0 Cytotoxicity against mouse L929 cells 23291333
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against mouse WEHI231 cells 23291333
HL-60 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HL60 cells after 3 days 18693020
Seed linoleate 13S-lipoxygenase-1 IC50 = 1100.0 nM 5.96 Inhibition of soybean LOX-1 32731188
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Cytotoxicity against mouse multidrug-resistant TA3-MTX-R cells after 48 hrs by n... 24568614
NON-PROTEIN TARGET IC50 = 7060.0 nM 5.15 Cytotoxicity against mouse TA3/Ha cells after 48 hrs by neutral red assay 24568614
L1210 IC50 = 10900.0 nM 4.96 Cytotoxicity against mouse L1210 cells 23291333
CCRF-CEM IC50 = 15460.0 nM 4.81 Cytotoxicity against human CCRF-CEM cells after 48 hrs by neutral red assay 24568614
Unchecked IC50 = 20000.0 nM 4.7 Binding affinity to DNA 18693020
Unchecked IC50 = 20000.0 nM 4.7 Binding affinity to RNA 18693020
ADMET IC50 = 30000.0 nM 4.52 Cytotoxicity against mouse MM3MG cells after 48 hrs by neutral red assay 24568614
HL-60 IC50 = 33000.0 nM 4.48 Cytotoxicity against human HL60 cells 23291333
CCRF-CEM IC50 = 47400.0 nM 4.32 Cytotoxicity against human CEM cells 23291333
B16-F10 IC50 = 48000.0 nM 4.32 Cytotoxicity against mouse B16F10 cells 23291333

Literature References

PubMed DOI Target Context # Activities
18693020 10.1016/j.bmc.2008.07.063 HL-60 7
11755333 10.1016/s0960-894x(01)00663-1 Staphylococcus aureus 6
11212107 10.1016/s0960-894x(00)00656-9 Bacillus subtilis 3
11212107 10.1016/s0960-894x(00)00656-9 Staphylococcus aureus 3
11212107 10.1016/s0960-894x(00)00656-9 Cutibacterium acnes 3
11212107 10.1016/s0960-894x(00)00656-9 Pseudomonas aeruginosa 3
11212107 10.1016/s0960-894x(00)00656-9 Proteus vulgaris 3
12083872 10.1021/jf020088v Saccharomyces cerevisiae 3
11212107 10.1016/s0960-894x(00)00656-9 Corynebacterium ammoniagenes 2
11755333 10.1016/s0960-894x(01)00663-1 Streptococcus mutans 2
11755333 10.1016/s0960-894x(01)00663-1 Micrococcus luteus 2
11755333 10.1016/s0960-894x(01)00663-1 Corynebacterium ammoniagenes 2
11755333 10.1016/s0960-894x(01)00663-1 Bacillus thuringiensis 2
11755333 10.1016/s0960-894x(01)00663-1 Bacillus subtilis 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 Streptococcus mutans 2
11212107 10.1016/s0960-894x(00)00656-9 Micrococcus luteus 2

Data from ChEMBL 36 via Core Engine