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Compound Detail

CHEMBL4595499

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CC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4595499
Phase Preclinical
Structure Type MOL
InChI Key LFCHEFVCYGPKES-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
1.37
ALogP
8
HBA
1
HBD
117.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O5S3
MW 485.65
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.86

Activity Summary

IC50 3 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 6.23 6.23 590.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 6.23 6.23 590.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-lysine 6-oxidase IC50 = 590.0 nM 6.23 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 590.0 nM 6.23 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 590.0 nM 6.23 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -

Data from ChEMBL 36 via Core Engine