Compound Detail

CHEMBL3401688

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O=C(O)CCCN1CC(C(=O)O)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401688
Phase	Preclinical
Structure Type	MOL
InChI Key	VPFOHIYIIWYFQD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.6

MW (Da)

5.39

ALogP

HBA

HBD

96.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cysteinyl leukotriene receptor 2 CHEMBL4330	IC50	7.8	7.8	16.0	1
Cysteinyl leukotriene receptor 1 CHEMBL1798	IC50	7.09	7.09	82.0	1

Parameter	Value	Units	Species
AUC	88000.0	ng.hr.mL-1	Rattus norvegicus
AUC	3700.0	ng.hr.mL-1	Rattus norvegicus
CL	4.8	mL.min-1.kg-1	Rattus norvegicus
Cmax	23183.03	nM	Rattus norvegicus
F	79.0	%	Rattus norvegicus
T1/2	2.5	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	=	16.0	nM	7.8	Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed ...	25800431
Cysteinyl leukotriene receptor 1	IC50	=	82.0	nM	7.09	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