Compound Detail

CHEMBL565306

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CCCOCCn1c(=O)c(NCC(=O)N2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL565306
Phase	Preclinical
Structure Type	MOL
InChI Key	IAZOKMQVDLHWPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

1.56

ALogP

HBA

HBD

120.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	9.82	9.82	0.1	1
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha CHEMBL3878	IC50	7.79	7.79	16.1	1

Parameter	Value	Units	Species
CL	9.1	mL.min-1.kg-1	Rattus norvegicus
CL	5.3	mL.min-1.kg-1	Canis lupus familiaris
F	32.0	%	Canis lupus familiaris
F	35.0	%	Rattus norvegicus
T1/2	0.8	hr	Rattus norvegicus
T1/2	3.9	hr	Canis lupus familiaris
Vd	0.5	L.kg-1	Rattus norvegicus
Vd	1.2	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	=	0.15	nM	9.82	Inhibition of PDE5	19631533
Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha	IC50	=	16.1	nM	7.79	Inhibition of PDE6	19631533

PubMed	DOI	Target Context	# Activities
19631533	10.1016/j.bmcl.2009.07.019	Canis familiaris	4
19631533	10.1016/j.bmcl.2009.07.019	Rattus norvegicus	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