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Compound Detail

CHEMBL4568508

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CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4568508
Phase Preclinical
Structure Type MOL
InChI Key HQPYHGXLGJSYMM-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.51
ALogP
7
HBA
1
HBD
107.2
PSA (Ų)
0.69
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 C17H16N2O4S3
MW 408.53
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.28

Activity Summary

IC50 11 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.16 6.912 69.0 5
Unchecked
CHEMBL612545
 IC50 7.05 6.44 90.0 2
Lysyl oxidase homolog 3
CHEMBL4105989
 IC50 6.07 6.07 860.0 1
Amine oxidase [copper-containing] 3
CHEMBL3437
 IC50 5.92 5.92 1200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.0 5.0 10000.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.23 4.23 59300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8828.33 ng.hr.mL-1 Mus musculus
Cmax 32030.0 nM Mus musculus
F - % Mus musculus
T1/2 0.89 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 69.0 nM 7.16 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 2 IC50 = 86.0 nM 7.07 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 2 IC50 = 90.0 nM 7.05 LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te... -
Lysyl oxidase homolog 2 IC50 = 90.0 nM 7.05 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Unchecked IC50 = 90.0 nM 7.05 Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N... -
Lysyl oxidase homolog 2 IC50 = 587.0 nM 6.23 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 3 IC50 = 860.0 nM 6.07 Inhibition of recombinant C-terminal His-tagged human LOXL3 (1 to 753 residues) ... 31430136
Amine oxidase [copper-containing] 3 IC50 = 1200.0 nM 5.92 Inhibition of recombinant human SSAO expressed in CHO cells using luminogenic MA... 31430136
Unchecked IC50 = 1490.0 nM 5.83 Inhibition of pig skin-derived LOX using cadaverine hydrochloride as substrate p... 31430136
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10000.0 nM 5.0 Inhibition of human ERG expressed in CHOK1 cells by Qpatch electrophysiological ... 31430136
Amine oxidase [flavin-containing] A IC50 = 59300.0 nM 4.23 Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insec... 31430136

Literature References

PubMed DOI Target Context # Activities
31430136 10.1021/acs.jmedchem.9b01112 ADMET 7
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 2 4
31430136 10.1021/acs.jmedchem.9b01112 Unchecked 2
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 3 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [flavin-containing] A 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [flavin-containing] B 1
31430136 10.1021/acs.jmedchem.9b01112 D-amino-acid oxidase 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [copper-containing] 3 1
31430136 10.1021/acs.jmedchem.9b01112 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine