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Compound Detail

CHEMBL52748

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O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52748
Phase Preclinical
Structure Type MOL
InChI Key CCBFWYRWDWBCOM-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.27
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO3
MW 361.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.31

Activity Summary

IC50 5 meas. best 7.0
Ki 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.0 6.64 100.0 3
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 Ki 7.0 7.0 100.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.5 6.5 320.0 1
Arachidonate 12-lipoxygenase
CHEMBL2741
 IC50 5.82 5.82 1500.0 1
Arachidonate 12-lipoxygenase
CHEMBL2741
 Ki 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 100.0 nM 7.0 Inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase using gui... 2502629
Polyunsaturated fatty acid 5-lipoxygenase Ki = 100.0 nM 7.0 In vitro inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase ... 2502629
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 320.0 nM 6.5 In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase 2502629
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 350.0 nM 6.46 In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase 2502629
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 350.0 nM 6.46 The compound was tested for inhibitory activity against 5-Lipoxygenase in human ... 1635053
Arachidonate 12-lipoxygenase IC50 = 1500.0 nM 5.82 In vitro inhibition of rat platelet 12-lipoxygenase 2502629
Arachidonate 12-lipoxygenase Ki = 1600.0 nM 5.8 In vitro inhibitory activity against rat platelet 12-lipoxygenase 2502629

Literature References

PubMed DOI Target Context # Activities
2502629 10.1021/jm00128a027 Polyunsaturated fatty acid 5-lipoxygenase 4
2502629 10.1021/jm00128a027 Arachidonate 12-lipoxygenase 2
2502629 10.1021/jm00128a027 Cyclooxygenase 1
2502629 10.1021/jm00128a027 Mus musculus 1
2502629 10.1021/jm00128a027 Cavia porcellus 1
1635053 10.1021/jm00092a001 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine