Compound Detail

CHEMBL4241062

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CC1=NN(c2ccccc2)C(=O)/C1=C/NNc1nnc(C)c(O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4241062
Phase	Preclinical
Structure Type	MOL
InChI Key	QXFKEPHBURJYFT-XYOKQWHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.3

MW (Da)

1.11

ALogP

HBA

HBD

115.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.8	5.8	1600.0	1
Lysyl oxidase homolog 3 CHEMBL4105989	IC50	4.92	4.92	12000.0	1
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein-lysine 6-oxidase	IC50	=	1600.0	nM	5.8	Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopenta...	30098867
Lysyl oxidase homolog 3	IC50	=	12000.0	nM	4.92	Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentan...	30098867
Lysyl oxidase homolog 2	IC50	=	34000.0	nM	4.47	Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using di...	30098867

PubMed	DOI	Target Context	# Activities
30098867	10.1016/j.bmcl.2018.07.001	Protein-lysine 6-oxidase	2
30098867	10.1016/j.bmcl.2018.07.001	Lysyl oxidase homolog 2	2
30098867	10.1016/j.bmcl.2018.07.001	Lysyl oxidase homolog 3	2
30098867	10.1016/j.bmcl.2018.07.001	Lysyl oxidase homolog 4	2

Data from ChEMBL 36 via Core Engine