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Compound Detail

CHEMBL4526964

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NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4526964
Phase Preclinical
Structure Type MOL
InChI Key YSJCFXZRFFIJTM-UHFFFAOYSA-N
5
Targets
22
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
1.82
ALogP
6
HBA
1
HBD
97.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O4S3
MW 386.52
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.97

Activity Summary

IC50 22 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.25 6.24 56.0 10
Unchecked
CHEMBL612545
 IC50 7.25 6.1867 56.0 6
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 6.21 6.03 620.0 2
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 6.21 6.03 620.0 2
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 6.21 6.03 620.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 85.03 ng.hr.mL-1 Mus musculus
Cmax 830.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 56.0 nM 7.25 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 56.0 nM 7.25 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Unchecked IC50 = 56.0 nM 7.25 Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Lysyl oxidase homolog 2 IC50 = 56.0 nM 7.25 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... -
Lysyl oxidase homolog 2 IC50 = 400.0 nM 6.4 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 400.0 nM 6.4 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Unchecked IC50 = 400.0 nM 6.4 Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Arachidonate 12-lipoxygenase IC50 = 620.0 nM 6.21 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Protein-lysine 6-oxidase IC50 = 620.0 nM 6.21 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Protein-lysine 6-oxidase IC50 = 620.0 nM 6.21 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Unchecked IC50 = 620.0 nM 6.21 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Unchecked IC50 = 610.0 nM 6.21 Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba... 31070916
Protein-lysine 6-oxidase IC50 = 1400.0 nM 5.85 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 1400.0 nM 5.85 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 1400.0 nM 5.85 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Lysyl oxidase homolog 2 IC50 = 1800.0 nM 5.75 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins ... -
Lysyl oxidase homolog 2 IC50 = 1800.0 nM 5.75 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 1800.0 nM 5.75 LOXL2 Enzyme Activity Assay (20 minutes): The following reagents were prepared:R... -
Unchecked IC50 = 1800.0 nM 5.75 LOXL2 Enzyme Activity Assay (20 min): LOX enzyme was obtained from pig skin by t... -
Lysyl oxidase homolog 2 IC50 = 5000.0 nM 5.3 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -

Literature References

PubMed DOI Target Context # Activities
31070916 10.1021/acs.jmedchem.9b00335 ADMET 3
31070916 10.1021/acs.jmedchem.9b00335 Unchecked 1

Data from ChEMBL 36 via Core Engine