Compound Detail

CHEMBL4105137

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CONC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4105137
Phase	Preclinical
Structure Type	MOL
InChI Key	WXPXQXSQXZMFHV-UHFFFAOYSA-N
Parent Compound	CHEMBL4117957
Active Moiety	CHEMBL4117957

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.3

MW (Da)

2.64

ALogP

HBA

HBD

86.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	7.02	6.65	96.0	3
Protein-lysine 6-oxidase CHEMBL2249	IC50	4.08	4.08	83000.0	1

Parameter	Value	Units	Species
Cmax	8780.0	nM	Mus musculus
Cmax	630.0	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	96.0	nM	7.02	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	140.0	nM	6.85	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	840.0	nM	6.08	Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as...	28471663
Protein-lysine 6-oxidase	IC50	=	83000.0	nM	4.08	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	Lung	1
28471663	10.1021/acs.jmedchem.7b00345	Plasma	1

Data from ChEMBL 36 via Core Engine