Compound Detail

CHEMBL4460845

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4460845
Phase	Preclinical
Structure Type	MOL
InChI Key	SNKUHRMTDUIGHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.4

MW (Da)

1.97

ALogP

HBA

HBD

90.9

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	7.07	6.9933	85.0	3
D-amino-acid oxidase CHEMBL6172	IC50	4.67	4.67	21300.0	1
Amine oxidase [copper-containing] 3 CHEMBL3437	IC50	4.44	4.44	36300.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.21	4.21	61700.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.18	4.18	66000.0	1

Parameter	Value	Units	Species
AUC	1578.84	ng.hr.mL-1	Mus musculus
Cmax	9750.0	nM	Mus musculus
F	-	%	Mus musculus
T1/2	2.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	85.0	nM	7.07	LOXL2 Enzyme Activity Assay (b): LOXL2 batch is obtained from R&D systems/Bio-te...	-
Lysyl oxidase homolog 2	IC50	=	85.0	nM	7.07	LOXL2 Enzyme Activity Assay (i hour): 10. Incubate for 1 hr at room temp on a pl...	-
Lysyl oxidase homolog 2	IC50	=	143.0	nM	6.84	Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr...	31430136
D-amino-acid oxidase	IC50	=	21300.0	nM	4.67	Inhibition of porcine kidney DAO measured after 1 hrs by ROS-glo assay	31430136
Amine oxidase [copper-containing] 3	IC50	=	36300.0	nM	4.44	Inhibition of recombinant human SSAO expressed in CHO cells using luminogenic MA...	31430136
Amine oxidase [flavin-containing] A	IC50	=	61700.0	nM	4.21	Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insec...	31430136
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	66000.0	nM	4.18	Inhibition of human ERG expressed in CHOK1 cells by Qpatch electrophysiological ...	31430136

PubMed	DOI	Target Context	# Activities
31430136	10.1021/acs.jmedchem.9b01112	ADMET	7
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