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Compound Detail

CHEMBL4536971

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CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4536971
Phase Preclinical
Structure Type MOL
InChI Key ZTFTYDPCJSMLJQ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
3.11
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.70
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 C18H17NO4S3
MW 407.54
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.42

Activity Summary

IC50 9 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 6.11 6.11 770.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 6.11 6.11 770.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 6.11 6.11 770.0 1
Unchecked
CHEMBL612545
 IC50 6.11 6.105 770.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.17 4.17 68000.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 570.56 ng.hr.mL-1 Mus musculus
Cmax 1600.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 770.0 nM 6.11 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Protein-lysine 6-oxidase IC50 = 770.0 nM 6.11 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 770.0 nM 6.11 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 770.0 nM 6.11 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Unchecked IC50 = 800.0 nM 6.1 Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba... 31070916
Amine oxidase [flavin-containing] A IC50 = 68000.0 nM 4.17 Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by lu... -
Amine oxidase [flavin-containing] A IC50 = 68000.0 nM 4.17 Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Amine oxidase [flavin-containing] A IC50 = 68000.0 nM 4.17 Monoamine Oxidase A (MAO-A) Selectivity Assay: The following reagents were prepa... -
Amine oxidase [flavin-containing] A IC50 = 68000.0 nM 4.17 Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-B Enzyme: Sigma, Cat No. M744... -

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