Compound Detail

CHEMBL498486

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COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2OCCO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL498486
Phase	Preclinical
Structure Type	MOL
InChI Key	WTJGVHRGWYENBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.5

MW (Da)

3.43

ALogP

HBA

HBD

118.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	7.13	7.13	74.0	1
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' CHEMBL3977	IC50	4.51	4.51	30900.0	1
Unchecked CHEMBL612545	IC50	4.02	4.02	96300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	74.0	nM	7.13	Inhibition of human recombinant PDE5A1 expressed in COS7 cells	18778098
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'	IC50	=	30900.0	nM	4.51	Inhibition of human PDE6C	18778098
Unchecked	IC50	=	96300.0	nM	4.02	Inhibition of human platelet cAMP-specific phosphodiesterase	18778098

PubMed	DOI	Target Context	# Activities
18778098	10.1021/np800049y	Unchecked	3
18778098	10.1021/np800049y	Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'	2
18778098	10.1021/np800049y	cGMP-specific 3',5'-cyclic phosphodiesterase	1
18778098	10.1021/np800049y	ADMET	1
26079090	10.1016/j.ejmech.2015.06.006	NON-PROTEIN TARGET	1
26079090	10.1016/j.ejmech.2015.06.006	MCF7	1
26079090	10.1016/j.ejmech.2015.06.006	A549	1
26079090	10.1016/j.ejmech.2015.06.006	Vero	1

Data from ChEMBL 36 via Core Engine