Compound Detail

CHEMBL4071963

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Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@@H](O)C3)c2)nc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4071963
Phase	Preclinical
Structure Type	MOL
InChI Key	FJFFHTJCAMKGQO-BTQNPOSSSA-N
Parent Compound	CHEMBL4116651
Active Moiety	CHEMBL4116651

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.4

MW (Da)

2.56

ALogP

HBA

HBD

88.7

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	6.96	6.6067	110.0	3
Protein-lysine 6-oxidase CHEMBL2249	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
Cmax	9130.0	nM	Mus musculus
Cmax	5130.0	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	110.0	nM	6.96	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	150.0	nM	6.82	Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 p...	28471663
Lysyl oxidase homolog 2	IC50	=	910.0	nM	6.04	Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as...	28471663
Protein-lysine 6-oxidase	IC50	=	30000.0	nM	4.52	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