Compound Detail

CHEMBL3331516

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Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3cc(OC(C)C)ccc3Cl)nnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331516
Phase	Preclinical
Structure Type	MOL
InChI Key	JBSVWNORKAJZAE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.0

MW (Da)

4.53

ALogP

HBA

HBD

64.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	8.32	8.32	4.8	2
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL6140	IC50	5.73	5.725	1862.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	4.8	nM	8.32	Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H...	25221665
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	4.8	nM	8.32	In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cell...	-
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	IC50	=	1862.0	nM	5.73	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	=	1900.0	nM	5.72	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