Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4597447

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4597447
Phase Preclinical
Structure Type MOL
InChI Key ACWFOKNSHMVIEB-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
3.41
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.79
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 C17H16N2O2S2
MW 344.46
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.44

Activity Summary

IC50 12 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.16 7.16 70.0 2
Unchecked
CHEMBL612545
 IC50 7.16 7.16 70.0 1
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.48 5.48 3300.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 5.48 5.48 3300.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 5.48 5.48 3300.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.77 4.77 17000.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.57 4.57 27000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 70.0 nM 7.16 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 70.0 nM 7.16 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Unchecked IC50 = 70.0 nM 7.16 Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Protein-lysine 6-oxidase IC50 = 3300.0 nM 5.48 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 3300.0 nM 5.48 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 3300.0 nM 5.48 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Amine oxidase [flavin-containing] B IC50 = 17000.0 nM 4.77 Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Amine oxidase [flavin-containing] B IC50 = 17000.0 nM 4.77 Monoamine oxidase B (MAO-B) Selectivity Assay : The following reagents were prep... -
Amine oxidase [flavin-containing] B IC50 = 17000.0 nM 4.77 Diamine oxidase (DAO) selectivity assay: Promega ROS-Glo H2O2 Assay Kit, 50 ml. ... -
Amine oxidase [flavin-containing] A IC50 = 27000.0 nM 4.57 Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Amine oxidase [flavin-containing] A IC50 = 27000.0 nM 4.57 Monoamine Oxidase A (MAO-A) Selectivity Assay: The following reagents were prepa... -
Amine oxidase [flavin-containing] A IC50 = 27000.0 nM 4.57 Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-B Enzyme: Sigma, Cat No. M744... -

Data from ChEMBL 36 via Core Engine