Compound Detail

CHEMBL4515085

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Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4515085
Phase	Preclinical
Structure Type	MOL
InChI Key	UNBAKKOHLRSDAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

422.6

MW (Da)

2.81

ALogP

HBA

HBD

107.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H18N2O4S3
MW	422.55
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.31

Activity Summary

IC50 14 meas. best 7.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	7.55	7.3633	28.0	3
Unchecked CHEMBL612545	IC50	7.55	7.55	28.0	1
Amine oxidase [copper-containing] 3 CHEMBL3437	IC50	5.89	5.89	1300.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.5	5.5	3200.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.79	4.34	16400.0	4
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.75	4.575	18000.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	28.0	nM	7.55	LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te...	-
Lysyl oxidase homolog 2	IC50	=	28.0	nM	7.55	LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ...	-
Unchecked	IC50	=	28.0	nM	7.55	Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N...	-
Lysyl oxidase homolog 2	IC50	=	103.0	nM	6.99	Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr...	31430136
Amine oxidase [copper-containing] 3	IC50	=	1300.0	nM	5.89	Inhibition of recombinant human SSAO expressed in CHO cells using luminogenic MA...	31430136
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3200.0	nM	5.5	Inhibition of human ERG expressed in CHOK1 cells by Qpatch electrophysiological ...	31430136
Amine oxidase [flavin-containing] B	IC50	=	16400.0	nM	4.79	Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec...	31430136
Amine oxidase [flavin-containing] A	IC50	=	18000.0	nM	4.75	Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N...	-
Amine oxidase [flavin-containing] A	IC50	=	18000.0	nM	4.75	Monoamine Oxidase A (MAO-A) Selectivity Assay: The following reagents were prepa...	-
Amine oxidase [flavin-containing] A	IC50	=	18000.0	nM	4.75	Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-B Enzyme: Sigma, Cat No. M744...	-
Amine oxidase [flavin-containing] B	IC50	=	65000.0	nM	4.19	Monoamine Oxidase B (MAO-B) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N...	-
Amine oxidase [flavin-containing] B	IC50	=	65000.0	nM	4.19	Monoamine oxidase B (MAO-B) Selectivity Assay : The following reagents were prep...	-
Amine oxidase [flavin-containing] B	IC50	=	65000.0	nM	4.19	Diamine oxidase (DAO) selectivity assay: Promega ROS-Glo H2O2 Assay Kit, 50 ml. ...	-
Amine oxidase [flavin-containing] A	IC50	=	88300.0	nM	4.05	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	Lysyl oxidase homolog 2	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