Compound Detail

CHEMBL4444163

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CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4444163
Phase	Preclinical
Structure Type	MOL
InChI Key	VIYHDQCOPYIJMF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

362.5

MW (Da)

2.40

ALogP

HBA

HBD

90.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H18N4O2S2
MW	362.48
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.79

Activity Summary

IC50 12 meas. best 7.11

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	7.11	6.774	78.0	5
Unchecked CHEMBL612545	IC50	6.89	6.4467	130.0	3
Protein-lysine 6-oxidase CHEMBL2249	IC50	6.72	6.72	190.0	1
Lysyl oxidase homolog 3 CHEMBL4105989	IC50	5.9	5.9	1250.0	1
Amine oxidase [copper-containing] 3 CHEMBL3437	IC50	4.71	4.71	19600.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.33	4.33	47000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	6705.88	ng.hr.mL-1	Mus musculus
AUC	6705.88	ng.hr.mL-1	Rattus norvegicus
Cmax	26710.0	nM	Mus musculus
Cmax	6500.0	nM	Rattus norvegicus
F	98.0	%	Mus musculus
F	68.0	%	Rattus norvegicus
T1/2	1.12	hr	Mus musculus
T1/2	1.3	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	78.0	nM	7.11	Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr...	31430136
Lysyl oxidase homolog 2	IC50	=	130.0	nM	6.89	LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-te...	-
Lysyl oxidase homolog 2	IC50	=	130.0	nM	6.89	LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ...	-
Unchecked	IC50	=	130.0	nM	6.89	Monoamine Oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat N...	-
Lysyl oxidase homolog 2	IC50	=	151.0	nM	6.82	Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr...	31430136
Unchecked	IC50	=	190.0	nM	6.72	LOX Activity in Cysts Assay: To produce MDCK cysts, cells were cultured on Matri...	-
Protein-lysine 6-oxidase	IC50	=	190.0	nM	6.72	LOX Activity in Cysts Assay: Cell Culture and TransfectionAll cell lines used in...	-
Lysyl oxidase homolog 2	IC50	=	687.0	nM	6.16	Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr...	31430136
Lysyl oxidase homolog 3	IC50	=	1250.0	nM	5.9	Inhibition of recombinant C-terminal His-tagged human LOXL3 (1 to 753 residues) ...	31430136
Unchecked	IC50	=	1860.0	nM	5.73	Inhibition of pig skin-derived LOX using cadaverine hydrochloride as substrate p...	31430136
Amine oxidase [copper-containing] 3	IC50	=	19600.0	nM	4.71	Inhibition of recombinant human SSAO expressed in CHO cells using luminogenic MA...	31430136
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	47000.0	nM	4.33	Inhibition of human ERG expressed in CHOK1 cells by Qpatch electrophysiological ...	31430136

Literature References

PubMed	DOI	Target Context	# Activities
31430136	10.1021/acs.jmedchem.9b01112	ADMET	14
31430136	10.1021/acs.jmedchem.9b01112	Lysyl oxidase homolog 2	5
31430136	10.1021/acs.jmedchem.9b01112	Unchecked	3
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