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Compound Detail

CHEMBL4441173

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CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441173
Phase Preclinical
Structure Type MOL
InChI Key ADIBEGOVRYXDOX-UHFFFAOYSA-N
8
Targets
23
Activities
1
Assay Types
20
PK Parameters
11
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 -1.30

Activity Summary

IC50 23 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 6.9 6.183 126.0 10
Unchecked
CHEMBL612545
 IC50 6.14 5.81 728.0 6
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 6.05 5.825 890.0 2
Arachidonate 12-lipoxygenase
CHEMBL2381
 IC50 6.05 6.05 890.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 6.05 6.05 890.0 1
Lysyl oxidase homolog 3
CHEMBL4105989
 IC50 4.87 4.87 13490.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.6 4.6 25000.0 1
Amine oxidase [copper-containing] 3
CHEMBL3437
 IC50 4.32 4.32 48000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6113.1 ng.hr.mL-1 Mus musculus
AUC 6068.27 ng.hr.mL-1 Mus musculus
AUC 89.66 ng.hr.mL-1 Rattus norvegicus
AUC 6113.1 ng.hr.mL-1 Mus musculus
AUC 89.66 ng.hr.mL-1 Rattus norvegicus
CL 49.0 mL.min-1.kg-1 Mus musculus
Cmax 17000.0 nM Mus musculus
Cmax 16830.0 nM Mus musculus
Cmax 340.0 nM Rattus norvegicus
Cmax 17000.0 nM Mus musculus
Cmax 340.0 nM Rattus norvegicus
F 45.0 % Mus musculus
F 45.0 % Mus musculus
F 0.2 % Rattus norvegicus
F 45.0 % Mus musculus
T1/2 1.2 hr Mus musculus
T1/2 0.45 hr Mus musculus
T1/2 0.5 hr Rattus norvegicus
T1/2 0.6 hr Mus musculus
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 126.0 nM 6.9 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 2 IC50 = 176.0 nM 6.75 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 2 IC50 = 260.0 nM 6.58 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs b... -
Lysyl oxidase homolog 2 IC50 = 260.0 nM 6.58 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 260.0 nM 6.58 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Lysyl oxidase homolog 2 IC50 = 439.0 nM 6.36 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Unchecked IC50 = 728.0 nM 6.14 Inhibition of pig skin-derived LOX using cadaverine hydrochloride as substrate p... 31430136
Arachidonate 12-lipoxygenase IC50 = 890.0 nM 6.05 LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method o... -
Protein-lysine 6-oxidase IC50 = 890.0 nM 6.05 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Protein-lysine 6-oxidase IC50 = 890.0 nM 6.05 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Unchecked IC50 = 890.0 nM 6.05 Inhibition of pig skin LOX incubated for 45 mins by Amplex red dye based and HRP... -
Unchecked IC50 = 900.0 nM 6.05 Inhibition of pig skin LOX using cadaverine hydrochloride as substrate preincuba... 31070916
Lysyl oxidase homolog 2 IC50 = 1500.0 nM 5.82 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31070916
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of GFP-tagged mouse LOX expressed in in MDCK cysts by confocal imagin... -
Unchecked IC50 = 2500.0 nM 5.6 LOX Activity in Cysts Assay: To produce MDCK cysts, cells were cultured on Matri... -
Protein-lysine 6-oxidase IC50 = 2500.0 nM 5.6 LOX Activity in Cysts Assay: Cell Culture and TransfectionAll cell lines used in... -
Lysyl oxidase homolog 2 IC50 = 3800.0 nM 5.42 Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins ... -
Lysyl oxidase homolog 2 IC50 = 3800.0 nM 5.42 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 3800.0 nM 5.42 LOXL2 Enzyme Activity Assay (20 minutes): The following reagents were prepared:R... -
Unchecked IC50 = 3800.0 nM 5.42 LOXL2 Enzyme Activity Assay (20 min): LOX enzyme was obtained from pig skin by t... -

Literature References

PubMed DOI Target Context # Activities
31430136 10.1021/acs.jmedchem.9b01112 ADMET 12
31070916 10.1021/acs.jmedchem.9b00335 ADMET 8
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 2 5
31070916 10.1021/acs.jmedchem.9b00335 Unchecked 3
31070916 10.1021/acs.jmedchem.9b00335 Amine oxidase [copper-containing] 3 2
31430136 10.1021/acs.jmedchem.9b01112 Unchecked 2
31070916 10.1021/acs.jmedchem.9b00335 Lysyl oxidase homolog 2 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
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 3 1

Data from ChEMBL 36 via Core Engine