Compound Detail

CHEMBL4063906

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Cl.NCc1ccnc(Oc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4063906
Phase	Preclinical
Structure Type	MOL
InChI Key	DFPKSHHLTWTWBL-UHFFFAOYSA-N
Parent Compound	CHEMBL3467241
Active Moiety	CHEMBL3467241

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

200.2

MW (Da)

2.33

ALogP

HBA

HBD

48.1

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	6.51	5.9167	310.0	3
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.06	5.06	8700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	310.0	nM	6.51	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	860.0	nM	6.07	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	6700.0	nM	5.17	Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as...	28471663
Protein-lysine 6-oxidase	IC50	=	8700.0	nM	5.06	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