Compound Detail

CHEMBL4085480

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COCCNC(=O)c1ccc(Oc2cc(CN)ccn2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4085480
Phase	Preclinical
Structure Type	MOL
InChI Key	ZATZVTTXJMOLGE-UHFFFAOYSA-N
Parent Compound	CHEMBL4117922
Active Moiety	CHEMBL4117922

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 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	6.3	5.5467	500.0	3
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.08	5.08	8400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	500.0	nM	6.3	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	1500.0	nM	5.82	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Protein-lysine 6-oxidase	IC50	=	8400.0	nM	5.08	Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 pro...	28471663
Lysyl oxidase homolog 2	IC50	=	30000.0	nM	4.52	Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as...	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