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Compound Detail

CHEMBL287012

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COC(=O)CCC(=O)N(O)c1cccc(OCc2ccc3ccccc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287012
Phase Preclinical
Structure Type MOL
InChI Key KWMZKEYRUAAKNW-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.49
ALogP
6
HBA
1
HBD
89.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O5
MW 380.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.78

Activity Summary

IC50 10 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 6.35 5.61 450.0 3
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.85 5.85 1400.0 4
Cyclooxygenase
CHEMBL2095157
 IC50 4.4 4.3967 40000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 450.0 nM 6.35 The compound was tested for inhibitory activity against LTC4 synthesis in mouse ... 1635053
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1400.0 nM 5.85 The compound was tested for inhibitory activity against 5-Lipoxygenase receptor ... 1635053
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1400.0 nM 5.85 Concentration that produces 50% inhibition of A-23187-stimulated radiolabeled 5-... 2104935
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1400.0 nM 5.85 Ability to inhibit Lipoxygenase in vitro was determined 3806620
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1400.0 nM 5.85 Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro 3090264
Mus musculus IC50 = 4520.0 nM 5.34 The compound was tested for inhibition of thromboxane B2 synthesis 1635053
Mus musculus IC50 = 7200.0 nM 5.14 The compound was tested for inhibition of prostaglandin E2[PGE2] synthesis 1635053
Cyclooxygenase IC50 = 40000.0 nM 4.4 Ability to inhibit the rat PMN (polymorphonuclear leukocyte) CO (cyclo-oxygenase... 3806620
Cyclooxygenase IC50 = 40000.0 nM 4.4 In vitro inhibition of rat polymorphonuclear leukocyte (PMN) Prostaglandin G/H s... 3090264
Cyclooxygenase IC50 = 40400.0 nM 4.39 Concentration that produces 50% inhibition of A-23187-stimulated radiolabeled 5-... 2104935

Literature References

PubMed DOI Target Context # Activities
3806620 10.1021/jm00385a024 Rattus norvegicus 10
3090264 10.1021/jm00158a019 Cavia porcellus 7
1635053 10.1021/jm00092a001 Mus musculus 4
2104935 10.1021/jm00163a039 Cavia porcellus 3
1635053 10.1021/jm00092a001 Polyunsaturated fatty acid 5-lipoxygenase 2
1635053 10.1021/jm00092a001 RBL-2H3 2
2104935 10.1021/jm00163a039 Polyunsaturated fatty acid 5-lipoxygenase 1
2104935 10.1021/jm00163a039 Cyclooxygenase 1
3806620 10.1021/jm00385a024 Polyunsaturated fatty acid 5-lipoxygenase 1
3806620 10.1021/jm00385a024 Cyclooxygenase 1
3806620 10.1021/jm00385a024 Leukotriene B4 receptor 1
3806620 10.1021/jm00385a024 Cavia porcellus 1
3090264 10.1021/jm00158a019 Polyunsaturated fatty acid 5-lipoxygenase 1
3090264 10.1021/jm00158a019 Cyclooxygenase 1
3090264 10.1021/jm00158a019 Cysteinyl leukotriene receptor 1

Data from ChEMBL 36 via Core Engine