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Compound Detail

CHEMBL4443558

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NCc1ccc(S(=O)(=O)c2ccc3ccccc3c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443558
Phase Preclinical
Structure Type MOL
InChI Key FVQPEULHYZRWQL-UHFFFAOYSA-N
6
Targets
26
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.19
ALogP
4
HBA
1
HBD
60.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13NO2S2
MW 303.41
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.43

Activity Summary

IC50 26 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.05 6.1227 90.0 11
Unchecked
CHEMBL612545
 IC50 6.7 6.065 200.0 4
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 6.0 5.72 1000.0 2
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 6.0 5.72 1000.0 2
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 6.0 5.7633 1000.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.43 4.43 37000.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 1274.32 ng.hr.mL-1 Mus musculus
Cmax 15000.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 90.0 nM 7.05 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 200.0 nM 6.7 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... -
Lysyl oxidase homolog 2 IC50 = 200.0 nM 6.7 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 200.0 nM 6.7 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Unchecked IC50 = 200.0 nM 6.7 Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Lysyl oxidase homolog 2 IC50 = 470.0 nM 6.33 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Unchecked IC50 = 690.0 nM 6.16 Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba... 31070916
Lysyl oxidase homolog 2 IC50 = 770.0 nM 6.11 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 810.0 nM 6.09 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Protein-lysine 6-oxidase IC50 = 1000.0 nM 6.0 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 1000.0 nM 6.0 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 1000.0 nM 6.0 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Protein-lysine 6-oxidase IC50 = 1400.0 nM 5.85 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Lysyl oxidase homolog 2 IC50 = 3400.0 nM 5.47 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Protein-lysine 6-oxidase IC50 = 3600.0 nM 5.44 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 3600.0 nM 5.44 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 3600.0 nM 5.44 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Lysyl oxidase homolog 2 IC50 = 4000.0 nM 5.4 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins ... -
Lysyl oxidase homolog 2 IC50 = 4000.0 nM 5.4 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -

Literature References

PubMed DOI Target Context # Activities
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 2 5
31070916 10.1021/acs.jmedchem.9b00335 ADMET 3
31070916 10.1021/acs.jmedchem.9b00335 Unchecked 1

Data from ChEMBL 36 via Core Engine