Compound Detail

CHEMBL4088453

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Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccccc3)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4088453
Phase	Preclinical
Structure Type	MOL
InChI Key	XRJBHVFXDQUQJP-UHFFFAOYSA-N
Parent Compound	CHEMBL4116457
Active Moiety	CHEMBL4116457

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.4

MW (Da)

3.58

ALogP

HBA

HBD

77.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	7.25	6.6767	56.0	3
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	56.0	nM	7.25	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	130.0	nM	6.89	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	1300.0	nM	5.89	Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as...	28471663
Protein-lysine 6-oxidase	IC50	=	3100.0	nM	5.51	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
28471663	10.1021/acs.jmedchem.7b00345	Unchecked	1

Data from ChEMBL 36 via Core Engine