Compound Detail

CHEMBL3331519

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CCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331519
Phase	Preclinical
Structure Type	MOL
InChI Key	RXQBGBZOHKWYBQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

3.27

ALogP

HBA

HBD

77.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	7.52	7.52	30.0	2
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL6140	IC50	5.21	5.21	6131.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	30.5	nM	7.52	Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H...	25221665
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	30.0	nM	7.52	In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cell...	-
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	6131.0	nM	5.21	Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]...	25221665
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	6200.0	nM	5.21	In Vitro Assay PDE10A: Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 ce...	-

PubMed	DOI	Target Context	# Activities
25221665	10.1021/ml500262u	Unchecked	1
25221665	10.1021/ml500262u	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	1
25221665	10.1021/ml500262u	cGMP-dependent 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine