Compound Detail

CHEMBL1094365

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CCOCCn1nc(CC)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1094365
Phase	Preclinical
Structure Type	MOL
InChI Key	IQZQWPRZFLHJFI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.6

MW (Da)

3.17

ALogP

HBA

HBD

118.3

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 10.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	10.4	10.4	0.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.96	5.96	1100.0	1

Parameter	Value	Units	Species
CL	12.6	mL.min-1.kg-1	Canis lupus familiaris
T1/2	5.9	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	0.04	nM	10.4	Inhibition of PDE5 in human platelet by assessed as hydrolysis of [3H]cGMP scint...	20443228
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1100.0	nM	5.96	Inhibition of human ERG by patch clamp electrophysiology	20443228

PubMed	DOI	Target Context	# Activities
20443228	10.1016/j.bmcl.2010.03.111	Canis familiaris	3
20443228	10.1016/j.bmcl.2010.03.111	Unchecked	2
20443228	10.1016/j.bmcl.2010.03.111	Voltage-gated inwardly rectifying potassium channel KCNH2	2
20443228	10.1016/j.bmcl.2010.03.111	cGMP-specific 3',5'-cyclic phosphodiesterase	1
20443228	10.1016/j.bmcl.2010.03.111	Liver microsomes	1
20443228	10.1016/j.bmcl.2010.03.111	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine