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Compound Detail

CHEMBL54453

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

Basic Information

ChEMBL ID CHEMBL54453
Phase Preclinical
Structure Type MOL
InChI Key MYMPWMRYZURXNI-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
2.66
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO3
MW 271.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.65

Activity Summary

IC50 7 meas. best 7.0
Ki 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 7.0 7.0 100.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.7 6.61 200.0 2
Arachidonate 12-lipoxygenase
CHEMBL2741
 IC50 6.3 6.3 500.0 1
Cavia porcellus
CHEMBL369
 IC50 5.38 5.34 4200.0 2
Cyclooxygenase
CHEMBL2095157
 IC50 5.05 5.05 9000.0 1
Cysteinyl leukotriene receptor 1
CHEMBL5645
 Ki 4.0 4.0 100000.0 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 In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase 2502629
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 200.0 nM 6.7 Inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase using gui... 2502629
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 300.0 nM 6.52 In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase 2502629
Arachidonate 12-lipoxygenase IC50 = 500.0 nM 6.3 In vitro inhibition of rat platelet 12-lipoxygenase 2502629
Cavia porcellus IC50 = 4200.0 nM 5.38 Inhibitory activity against Leukotriene C4 induced contractions 2502629
Cavia porcellus IC50 = 5000.0 nM 5.3 Inhibitory activity against Leukotriene-D4 induced contractions 2502629
Cyclooxygenase IC50 = 9000.0 nM 5.05 In vitro inhibitory activity against rat polymorphonuclear leukocyte cyclooxygen... 2502629
Cysteinyl leukotriene receptor 1 Ki = 100000.0 nM 4.0 Activity to bind against [3H]LTD4 radioligand in guinea pig 2502629

Literature References

PubMed DOI Target Context # Activities
2502629 10.1021/jm00128a027 Polyunsaturated fatty acid 5-lipoxygenase 3
2502629 10.1021/jm00128a027 Cavia porcellus 3
2502629 10.1021/jm00128a027 Cyclooxygenase 2
2502629 10.1021/jm00128a027 Arachidonate 12-lipoxygenase 1
2502629 10.1021/jm00128a027 Cysteinyl leukotriene receptor 1 1
2502629 10.1021/jm00128a027 Mus musculus 1

Data from ChEMBL 36 via Core Engine