Compound Detail

CHEMBL4245637

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CC1=NN(c2ccccc2)C(=O)C1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4245637
Phase	Preclinical
Structure Type	MOL
InChI Key	BQCMHLUBBYCYFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

188.2

MW (Da)

2.05

ALogP

HBA

HBD

32.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysyl oxidase homolog 3 CHEMBL4105989	IC50	5.89	5.89	1300.0	1
Lysyl oxidase homolog 2 CHEMBL3714029	IC50	5.68	5.68	2100.0	1
Lysyl oxidase homolog 4 CHEMBL4295926	IC50	5.68	5.68	2100.0	1
Protein-lysine 6-oxidase CHEMBL2249	IC50	5.58	5.58	2600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysyl oxidase homolog 3	IC50	=	1300.0	nM	5.89	Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentan...	30098867
Lysyl oxidase homolog 2	IC50	=	2100.0	nM	5.68	Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using di...	30098867
Lysyl oxidase homolog 4	IC50	=	2100.0	nM	5.68	Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect c...	30098867
Protein-lysine 6-oxidase	IC50	=	2600.0	nM	5.58	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