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Compound Detail

CHEMBL2163386

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O=C(O/N=C/c1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163386
Phase Preclinical
Structure Type MOL
InChI Key PLIHQMCBPVPWFZ-LZYBPNLTSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.1
MW (Da)
3.46
ALogP
7
HBA
0
HBD
124.9
PSA (Ų)
0.33
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 C14H8BrN3O6
MW 394.14
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.21 5.325 620.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 620.0 nM 6.21 Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incu... 22380511
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 36000.0 nM 4.44 Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduct... 22380511

Literature References

PubMed DOI Target Context # Activities
22380511 10.1021/jm201497k Polyunsaturated fatty acid 5-lipoxygenase 2
22380511 10.1021/jm201497k Leukotriene A-4 hydrolase 1

Data from ChEMBL 36 via Core Engine