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Compound Detail

CHEMBL243677

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O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243677
Phase Preclinical
Structure Type MOL
InChI Key KXPQYWKYYDYOCQ-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

270.2
MW (Da)
2.58
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O5
MW 270.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 1.19

Activity Summary

IC50 8 meas. best 6.41
Ki 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 6.41 5.755 390.0 4
Unchecked
CHEMBL612545
 IC50 5.89 5.89 1300.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 5.54 5.54 2900.0 1
Inositol hexakisphosphate kinase 2
CHEMBL4523488
 IC50 5.1 5.1 8000.0 1
DNA polymerase eta
CHEMBL5542
 IC50 5.06 5.06 8700.0 1
Seed linoleate 13S-lipoxygenase-1
CHEMBL4586
 Ki 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Mus musculus
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 390.0 nM 6.41 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of biotinylated 5-(4-((Z)-3-Carboxy-3-hydroxyacryloyl)-4-(4-chloroben... 32883638
Neutrophil IC50 = 1600.0 nM 5.8 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2900.0 nM 5.54 Inhibition of 5-LOX-mediated LTB4 production in human neutrophils using arachido... 24368208
Neutrophil IC50 = 3200.0 nM 5.5 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Neutrophil IC50 = 4900.0 nM 5.31 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Inositol hexakisphosphate kinase 2 IC50 = 8000.0 nM 5.1 Inhibition of human IP6K2 using insP6 as substrate preincubated for 15 mins foll... 30624931
DNA polymerase eta IC50 = 8700.0 nM 5.06 Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residue... 36621139
Seed linoleate 13S-lipoxygenase-1 Ki = 18000.0 nM 4.75 Uncompetitive inhibition of soybean LOX-1 using linoleic acid as substrate prein... 24368208

Literature References

PubMed DOI Target Context # Activities
24368208 10.1016/j.ejmech.2013.11.030 Seed linoleate 13S-lipoxygenase-1 6
23871908 10.1016/j.ejmech.2013.06.019 Neutrophil 4
17166721 10.1016/j.bmc.2006.11.037 Radical scavenging activity 2
36621139 10.1016/j.ejmech.2022.115044 ADMET 2
23871908 10.1016/j.ejmech.2013.06.019 ADMET 1
24368208 10.1016/j.ejmech.2013.11.030 Polyunsaturated fatty acid 5-lipoxygenase 1
27617704 10.1021/acs.jmedchem.6b00355 Protein polybromo-1 1
30624931 10.1021/acs.jmedchem.8b01593 Inositol hexakisphosphate kinase 2 1
30624931 10.1021/acs.jmedchem.8b01593 Inositol polyphosphate multikinase 1
30624931 10.1021/acs.jmedchem.8b01593 Unchecked 1
32364726 10.1021/acs.jnatprod.0c00014 Fructose-1,6-bisphosphatase 1 1
32883638 10.1016/j.ejmech.2020.112754 Unchecked 1
36621139 10.1016/j.ejmech.2022.115044 DNA polymerase eta 1
36621139 10.1016/j.ejmech.2022.115044 No relevant target 1

Data from ChEMBL 36 via Core Engine