Compound Detail

CHEMBL4085053

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Cl.Cl.N=C(N)c1ccc(CNC(=O)c2cccc(Oc3cc(CN)ccn3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4085053
Phase	Preclinical
Structure Type	MOL
InChI Key	RXEMTCDWKQKMAO-UHFFFAOYSA-N
Parent Compound	CHEMBL4115968
Active Moiety	CHEMBL4115968

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

2.55

ALogP

HBA

HBD

127.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	6.75	6.0733	180.0	3
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.46	5.46	3500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	180.0	nM	6.75	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	650.0	nM	6.19	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Protein-lysine 6-oxidase	IC50	=	3500.0	nM	5.46	Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 pro...	28471663
Lysyl oxidase homolog 2	IC50	=	5200.0	nM	5.28	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