Compound Detail

CHEMBL3401686

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O=C(O)CCCN1CC(C(=O)O)Oc2c(OCc3ccc(OCCCCc4ccccc4)cc3)cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401686
Phase	Preclinical
Structure Type	MOL
InChI Key	LCGNELSSXGIQNV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

519.6

MW (Da)

5.18

ALogP

HBA

HBD

105.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cysteinyl leukotriene receptor 2 CHEMBL4330	IC50	7.52	7.52	30.0	1
Cysteinyl leukotriene receptor 1 CHEMBL1798	IC50	7.24	7.24	58.0	1

Parameter	Value	Units	Species
AUC	48000.0	ng.hr.mL-1	Rattus norvegicus
AUC	7900.0	ng.hr.mL-1	Rattus norvegicus
CL	2.2	mL.min-1.kg-1	Rattus norvegicus
Cmax	10777.73	nM	Rattus norvegicus
F	20.0	%	Rattus norvegicus
T1/2	7.4	hr	Rattus norvegicus
T1/2	6.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cysteinyl leukotriene receptor 2	IC50	=	30.0	nM	7.52	Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed ...	25800431
Cysteinyl leukotriene receptor 1	IC50	=	58.0	nM	7.24	Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as ...	25800431

PubMed	DOI	Target Context	# Activities
25800431	10.1016/j.bmc.2015.03.011	Rattus norvegicus	8
25800431	10.1016/j.bmc.2015.03.011	Cysteinyl leukotriene receptor 1	1
25800431	10.1016/j.bmc.2015.03.011	Cysteinyl leukotriene receptor 2	1
25800431	10.1016/j.bmc.2015.03.011	ADMET	1

Data from ChEMBL 36 via Core Engine