Compound Detail

CHEMBL571469

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CCCOCCn1c(=O)c(NCC(=O)N(C)C)nc2cnc(-c3ccc(OC)nc3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL571469
Phase	Preclinical
Structure Type	MOL
InChI Key	WJYUPFHGGVCXJA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

1.79

ALogP

HBA

HBD

111.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	9.17	9.17	0.7	1
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha CHEMBL3878	IC50	7.06	7.06	86.6	1

Parameter	Value	Units	Species
CL	27.0	mL.min-1.kg-1	Rattus norvegicus
CL	1.8	mL.min-1.kg-1	Canis lupus familiaris
F	30.0	%	Canis lupus familiaris
F	52.0	%	Rattus norvegicus
T1/2	0.6	hr	Rattus norvegicus
T1/2	4.3	hr	Canis lupus familiaris
Vd	0.9	L.kg-1	Rattus norvegicus
Vd	0.4	L.kg-1	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	0.68	nM	9.17	Inhibition of PDE5	19631533
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha	IC50	=	86.6	nM	7.06	Inhibition of PDE6	19631533

PubMed	DOI	Target Context	# Activities
19631533	10.1016/j.bmcl.2009.07.019	Rattus norvegicus	5
19631533	10.1016/j.bmcl.2009.07.019	Canis familiaris	4
19631533	10.1016/j.bmcl.2009.07.019	Unchecked	2
19631533	10.1016/j.bmcl.2009.07.019	cGMP-specific 3',5'-cyclic phosphodiesterase	1
19631533	10.1016/j.bmcl.2009.07.019	Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha	1

Data from ChEMBL 36 via Core Engine