Compound Detail

CHEMBL2313571

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O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2313571
Phase	Preclinical
Structure Type	MOL
InChI Key	CNUWMYXCQATFJB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.6

MW (Da)

4.82

ALogP

HBA

HBD

71.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.52

EC50 1 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mus musculus CHEMBL375	EC50	8.52	8.52	3.0	1
Leukotriene A-4 hydrolase CHEMBL4618	IC50	8.52	7.865	3.0	2
Leukotriene A-4 hydrolase CHEMBL3738	IC50	7.68	7.68	21.0	1

Parameter	Value	Units	Species
CL	11.67	mL.min-1.kg-1	Rattus norvegicus
F	61.0	%	Rattus norvegicus
T1/2	2.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mus musculus	EC50	=	3.0	nM	8.52	Inhibition of LTA4H in po dosed Balb/c mouse assessed as concentration required ...	23260350
Leukotriene A-4 hydrolase	IC50	=	3.0	nM	8.52	Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as subst...	23260350
Leukotriene A-4 hydrolase	IC50	=	21.0	nM	7.68	Inhibition of LTA4H in CD1 mouse whole blood assessed as decrease in calcium ion...	23260350
Leukotriene A-4 hydrolase	IC50	=	61.0	nM	7.21	Inhibition of LTA4H in human whole blood assessed as decrease in LTB4 production	23260350

PubMed	DOI	Target Context	# Activities
23260350	10.1016/j.bmcl.2012.11.074	Rattus norvegicus	4
23260350	10.1016/j.bmcl.2012.11.074	Mus musculus	3
23260350	10.1016/j.bmcl.2012.11.074	Leukotriene A-4 hydrolase	3

Data from ChEMBL 36 via Core Engine