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Compound Detail

CHEMBL128238

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O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CC5COC(C4)O5)c3)ccc1c2-c1ccoc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128238
Phase Preclinical
Structure Type MOL
InChI Key DVUDHDNWLWMUAH-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
5.07
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24O7
MW 484.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness 0.97

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 8.15 7.002 7.0 5
Unchecked
CHEMBL612545
 IC50 8.15 8.15 7.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.85 6.7233 140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 7.0 nM 8.15 Test inhibition of LTB4 production in human peripheral blood polymorphonuclear l... 8831761
Unchecked IC50 = 7.0 nM 8.15 Inhibition of Leukotriene B4 production in human blood Polymorphonuclear neutrop... 34213340
Homo sapiens IC50 = 21.0 nM 7.68 Test inhibition of LTB4 production in human peripheral blood polymorphonuclear l... 8831761
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 140.0 nM 6.85 Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxyge... 8831761
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 140.0 nM 6.85 Inhibition of human 5-LO expressed in Sf9 cells by spectrophotometric assay 34213340
Homo sapiens IC50 = 180.0 nM 6.75 Compound was tested for the inhibition of LTB4 production in human whole blood (... 8831761
Homo sapiens IC50 = 180.0 nM 6.75 Inhibition of Leukotriene B4 production in human whole blood 34213340
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 340.0 nM 6.47 Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxyge... 8831761
Homo sapiens IC50 = 2100.0 nM 5.68 Compound was tested for the inhibition of LTB4 production in human whole blood (... 8831761

Literature References

PubMed DOI Target Context # Activities
8831761 10.1021/jm960301c Homo sapiens 4
8831761 10.1021/jm960301c Polyunsaturated fatty acid 5-lipoxygenase 2
34213340 10.1021/acs.jmedchem.1c00790 Homo sapiens 1
34213340 10.1021/acs.jmedchem.1c00790 Polyunsaturated fatty acid 5-lipoxygenase 1
34213340 10.1021/acs.jmedchem.1c00790 Unchecked 1

Data from ChEMBL 36 via Core Engine