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Compound Detail

CHEMBL161830

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C/C(=N\OC(c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161830
Phase Preclinical
Structure Type MOL
InChI Key VFUYXLYPZOUDSL-MTDXEUNCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
6.49
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O4S
MW 464.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 20.0 nM 7.7 Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neu... 10691695

Literature References

PubMed DOI Target Context # Activities
10691695 10.1021/jm9904102 Polyunsaturated fatty acid 5-lipoxygenase 1
10691695 10.1021/jm9904102 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine