Compound Detail

CHEMBL4078119

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COCCNC(=O)c1cccc(Oc2cc(CN)ccn2)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4078119
Phase	Preclinical
Structure Type	MOL
InChI Key	SGFRMAJUABLCJY-UHFFFAOYSA-N
Parent Compound	CHEMBL4116037
Active Moiety	CHEMBL4116037

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

301.4

MW (Da)

1.71

ALogP

HBA

HBD

86.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	6.8	6.2933	160.0	3
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.14	5.14	7300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	160.0	nM	6.8	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	290.0	nM	6.54	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	2900.0	nM	5.54	Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as...	28471663
Protein-lysine 6-oxidase	IC50	=	7300.0	nM	5.14	Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 pro...	28471663

PubMed	DOI	Target Context	# Activities
28471663	10.1021/acs.jmedchem.7b00345	Lysyl oxidase homolog 2	3
28471663	10.1021/acs.jmedchem.7b00345	Protein-lysine 6-oxidase	1

Data from ChEMBL 36 via Core Engine