Compound Detail

CHEMBL4242081

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COc1ccccc1-c1cc(=O)c2c(=O)n(-c3ccccc3)[nH]c2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4242081
Phase	Preclinical
Structure Type	MOL
InChI Key	NOOROPYNXWUKQA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

2.68

ALogP

HBA

HBD

79.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	4.35	4.35	45000.0	1
Lysyl oxidase homolog 3 CHEMBL4105989	IC50	4.24	4.24	57000.0	1
Protein-lysine 6-oxidase CHEMBL2249	IC50	4.04	4.04	91000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 2	IC50	=	45000.0	nM	4.35	Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using di...	30098867
Lysyl oxidase homolog 3	IC50	=	57000.0	nM	4.24	Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentan...	30098867
Protein-lysine 6-oxidase	IC50	=	91000.0	nM	4.04	Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopenta...	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