Compound Detail

CHEMBL4084982

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Cl.NCc1cc(Oc2cccc(C(=O)NCCS(N)(=O)=O)c2)nc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4084982
Phase	Preclinical
Structure Type	MOL
InChI Key	PBQQCWFMEJRCCE-UHFFFAOYSA-N
Parent Compound	CHEMBL4116788
Active Moiety	CHEMBL4116788

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.4

MW (Da)

1.37

ALogP

HBA

HBD

137.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	7.46	7.06	35.0	3
Protein-lysine 6-oxidase CHEMBL2249	IC50	4.64	4.64	23000.0	1

Parameter	Value	Units	Species
Cmax	540.0	nM	Mus musculus
Cmax	1040.0	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	35.0	nM	7.46	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	62.0	nM	7.21	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	310.0	nM	6.51	Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as...	28471663
Protein-lysine 6-oxidase	IC50	=	23000.0	nM	4.64	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	5
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