Compound Detail

CHEMBL517533

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NC(=O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL517533
Phase	Preclinical
Structure Type	MOL
InChI Key	MPIXODNJTUZDGF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.5

MW (Da)

3.79

ALogP

HBA

HBD

68.5

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leukotriene A-4 hydrolase CHEMBL4618	IC50	7.77	7.77	17.0	1
Leukotriene A-4 hydrolase CHEMBL3738	IC50	6.82	6.82	150.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leukotriene A-4 hydrolase	IC50	=	17.0	nM	7.77	Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay	18588282
Leukotriene A-4 hydrolase	IC50	=	150.0	nM	6.82	Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assesse...	18588282
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1500.0	nM	5.82	Inhibition of dofetilide binding to human ERG by patch clamp assay	23127888

PubMed	DOI	Target Context	# Activities
18588282	10.1021/jm701575k	Leukotriene A-4 hydrolase	2
18588282	10.1021/jm701575k	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23127888	10.1016/j.bmcl.2012.10.036	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine