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Compound Detail

CHEMBL52896

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CN(O)C(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52896
Phase Preclinical
Structure Type MOL
InChI Key HIMOIVVELGFEPX-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.20
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.58
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 C19H18N2O3
MW 322.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 6 meas. best 6.46
Ki 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.46 6.46 350.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 Ki 6.1 6.1 800.0 1
Cavia porcellus
CHEMBL369
 IC50 6.04 5.4933 910.0 3
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.0 6.0 1000.0 1
Cysteinyl leukotriene receptor 1
CHEMBL5645
 Ki 6.0 6.0 1000.0 1
Arachidonate 12-lipoxygenase
CHEMBL2741
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 350.0 nM 6.46 In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase 2502629
Polyunsaturated fatty acid 5-lipoxygenase Ki = 800.0 nM 6.1 In vitro inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase 2502629
Cavia porcellus IC50 = 910.0 nM 6.04 Inhibitory activity against Leukotriene C4 induced contractions 2502629
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1000.0 nM 6.0 In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase 2502629
Cysteinyl leukotriene receptor 1 Ki = 1000.0 nM 6.0 Activity to bind against [3H]LTD4 radioligand in guinea pig 2502629
Cavia porcellus IC50 = 1200.0 nM 5.92 Inhibitory activity against Leukotriene C4 induced contractions 2502629
Arachidonate 12-lipoxygenase IC50 = 2000.0 nM 5.7 In vitro inhibition of rat platelet 12-lipoxygenase 2502629
Cavia porcellus IC50 = 30000.0 nM 4.52 Inhibitory activity against Leukotriene C4 induced contractions 2502629

Literature References

PubMed DOI Target Context # Activities
2502629 10.1021/jm00128a027 Cavia porcellus 4
2502629 10.1021/jm00128a027 Polyunsaturated fatty acid 5-lipoxygenase 3
2502629 10.1021/jm00128a027 Arachidonate 12-lipoxygenase 1
2502629 10.1021/jm00128a027 Cysteinyl leukotriene receptor 1 1
2502629 10.1021/jm00128a027 Cyclooxygenase 1
2502629 10.1021/jm00128a027 Mus musculus 1

Data from ChEMBL 36 via Core Engine