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Compound Detail

CHEMBL277346

OCTYL_GALLATE
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CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277346
Name OCTYL_GALLATE
Phase Preclinical
Structure Type MOL
InChI Key NRPKURNSADTHLJ-UHFFFAOYSA-N

Known Names

E311
12
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

282.3
MW (Da)
3.32
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H22O5
MW 282.34
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.55

Activity Summary

IC50 18 meas. best 6.98
Ki 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.98 5.8533 105.0 3
Unchecked
CHEMBL612545
 Ki 6.16 6.16 700.0 1
Squalene monooxygenase
CHEMBL4241
 IC50 6.08 6.08 830.0 1
L929
CHEMBL612267
 IC50 6.0 6.0 1000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.82 4.9333 1500.0 3
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 5.59 5.59 2560.0 1
Aldo-keto reductase family 1 member C4
CHEMBL4999
 IC50 5.39 5.39 4040.0 1
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 5.26 5.26 5480.0 1
Estrogen receptor
CHEMBL206
 IC50 5.06 5.06 8740.0 1
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 5.03 5.03 9280.0 1
L1210
CHEMBL386
 IC50 4.66 4.66 22000.0 1
B16-F10
CHEMBL612656
 IC50 4.35 4.35 45000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.3 4.265 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 105.0 nM 6.98 Inhibitory Effects on Recombinant AOX Protein: Table 1 summarises the concentrat... -
Unchecked Ki = 700.0 nM 6.16 Non-competitive inhibition of pyruvate carboxylase (unknown origin) 34931827
Squalene monooxygenase IC50 = 830.0 nM 6.08 Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... 11520216
L929 IC50 = 1000.0 nM 6.0 Cytotoxicity against mouse L929 cells 23291333
Unchecked IC50 = 1400.0 nM 5.85 Inhibitory Effects on Recombinant AOX Protein: Table 1 summarises the concentrat... -
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Cytotoxicity against mouse WEHI231 cells 23291333
Aldo-keto reductase family 1 member C3 IC50 = 2560.0 nM 5.59 Inhibition of N-terminal His-tagged human AKR1C3 expressed in Escherichia coli B... 32463235
Aldo-keto reductase family 1 member C4 IC50 = 4040.0 nM 5.39 Inhibition of N-terminal His-tagged human AKR1C4 expressed in Escherichia coli B... 32463235
Aldo-keto reductase family 1 member C1 IC50 = 5480.0 nM 5.26 Inhibition of N-terminal His-tagged human AKR1C1 expressed in Escherichia coli B... 32463235
Estrogen receptor IC50 = 8740.0 nM 5.06 Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive bindin... 29348811
Aldo-keto reductase family 1 member C2 IC50 = 9280.0 nM 5.03 Inhibition of N-terminal His-tagged human AKR1C2 expressed in Escherichia coli B... 32463235
Unchecked IC50 = 18600.0 nM 4.73 Inhibitory activity against lipid peroxidation of egg-phosphatidylcholine (PC) l... 9873437
L1210 IC50 = 22000.0 nM 4.66 Cytotoxicity against mouse L1210 cells 23291333
NON-PROTEIN TARGET IC50 = 29800.0 nM 4.53 Cytotoxicity against mouse multidrug-resistant TA3-MTX-R cells after 48 hrs by n... 24568614
NON-PROTEIN TARGET IC50 = 35900.0 nM 4.45 Cytotoxicity against mouse TA3/Ha cells after 48 hrs by neutral red assay 24568614
B16-F10 IC50 = 45000.0 nM 4.35 Cytotoxicity against mouse B16F10 cells 23291333
CCRF-CEM IC50 = 50000.0 nM 4.3 Cytotoxicity against human CEM cells 23291333
CCRF-CEM IC50 = 58500.0 nM 4.23 Cytotoxicity against human CCRF-CEM cells after 48 hrs by neutral red assay 24568614

Literature References

PubMed DOI Target Context # Activities
11212107 10.1016/s0960-894x(00)00656-9 Staphylococcus aureus 4
11212107 10.1016/s0960-894x(00)00656-9 Salmonella enterica 2
- 10.1584/jpestics.G10-84 Ralstonia solanacearum 2
12083872 10.1021/jf020088v Saccharomyces cerevisiae 2
24568614 10.1021/jm500174v NON-PROTEIN TARGET 2
9873437 10.1016/s0960-894x(98)00311-4 Unchecked 2
11755333 10.1016/s0960-894x(01)00663-1 Staphylococcus aureus 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