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Compound Detail

CHEMBL4564517

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Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4564517
Phase Preclinical
Structure Type MOL
InChI Key QQEHYBZQIWAHGI-UHFFFAOYSA-N
8
Targets
20
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
3.42
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.68
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 C19H19NO4S3
MW 421.57
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

IC50 20 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.72 6.1371 190.0 7
Unchecked
CHEMBL612545
 IC50 6.72 6.085 190.0 4
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.96 5.96 1100.0 1
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 5.96 5.96 1100.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 5.96 5.96 1100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.34 5.34 4600.0 1
Amine oxidase [copper-containing] 3
CHEMBL3437
 IC50 4.31 4.31 49000.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.06 4.06 87000.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 4637.27 ng.hr.mL-1 Mus musculus
AUC 4637.27 ng.hr.mL-1 Mus musculus
CL 67.0 mL.min-1.kg-1 Mus musculus
Cmax 6700.0 nM Mus musculus
Cmax 6700.0 nM Mus musculus
F 39.0 % Mus musculus
F 39.0 % Mus musculus
T1/2 1.0 hr Mus musculus
T1/2 1.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 190.0 nM 6.72 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 190.0 nM 6.72 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Unchecked IC50 = 190.0 nM 6.72 Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Lysyl oxidase homolog 2 IC50 = 190.0 nM 6.72 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... -
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba... 31070916
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Protein-lysine 6-oxidase IC50 = 1100.0 nM 5.96 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Protein-lysine 6-oxidase IC50 = 1100.0 nM 5.96 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Arachidonate 12-lipoxygenase IC50 = 1100.0 nM 5.96 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Lysyl oxidase homolog 2 IC50 = 2000.0 nM 5.7 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins ... -
Unchecked IC50 = 2000.0 nM 5.7 LOXL2 Enzyme Activity Assay (20 min): LOX enzyme was obtained from pig skin by t... -
Lysyl oxidase homolog 2 IC50 = 2000.0 nM 5.7 LOXL2 Enzyme Activity Assay (20 minutes): The following reagents were prepared:R... -
Lysyl oxidase homolog 2 IC50 = 2000.0 nM 5.7 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 2000.0 nM 5.7 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31070916
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4600.0 nM 5.34 Inhibition of human ERG expressed in CHOK1 cells by Q-patch electrophysiology me... 31070916
Amine oxidase [copper-containing] 3 IC50 = 49000.0 nM 4.31 Inhibition of recombinant human SSAO expressed in CHO cells by MAO-Glo assay 31070916
Amine oxidase [flavin-containing] B IC50 = 87000.0 nM 4.06 Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec... 31070916
Amine oxidase [flavin-containing] B IC50 = 87000.0 nM 4.06 Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insec... -
Amine oxidase [flavin-containing] B IC50 = 87000.0 nM 4.06 Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Amine oxidase [flavin-containing] B IC50 = 87000.0 nM 4.06 Monoamine oxidase B (MAO-B) Selectivity Assay : The following reagents were prep... -

Literature References

PubMed DOI Target Context # Activities
31070916 10.1021/acs.jmedchem.9b00335 ADMET 8
31070916 10.1021/acs.jmedchem.9b00335 Unchecked 2
31070916 10.1021/acs.jmedchem.9b00335 Lysyl oxidase homolog 2 1
31070916 10.1021/acs.jmedchem.9b00335 Amine oxidase [copper-containing] 3 1
31070916 10.1021/acs.jmedchem.9b00335 Amine oxidase [flavin-containing] A 1
31070916 10.1021/acs.jmedchem.9b00335 Amine oxidase [flavin-containing] B 1
31070916 10.1021/acs.jmedchem.9b00335 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine