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Compound Detail

CHEMBL4535726

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CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4535726
Phase Preclinical
Structure Type MOL
InChI Key HNBBKWGJVFGLEP-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
1.44
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13NO4S3
MW 331.44
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.58

Activity Summary

IC50 9 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.58 6.16 260.0 3
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 6.32 6.32 480.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 6.32 6.32 480.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 6.32 6.32 480.0 1
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 5.58 5.58 2600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 260.0 nM 6.58 Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba... 31070916
Unchecked IC50 = 480.0 nM 6.32 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Protein-lysine 6-oxidase IC50 = 480.0 nM 6.32 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 480.0 nM 6.32 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 480.0 nM 6.32 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Lysyl oxidase homolog 2 IC50 = 2600.0 nM 5.58 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins ... -
Lysyl oxidase homolog 2 IC50 = 2600.0 nM 5.58 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 2600.0 nM 5.58 LOXL2 Enzyme Activity Assay (20 minutes): The following reagents were prepared:R... -
Unchecked IC50 = 2600.0 nM 5.58 LOXL2 Enzyme Activity Assay (20 min): LOX enzyme was obtained from pig skin by t... -

Literature References

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

Data from ChEMBL 36 via Core Engine