Compound Detail

CHEMBL355919

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COc1cc(Cn2c(N)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL355919
Phase	Preclinical
Structure Type	MOL
InChI Key	TVUCPPTUFFACBD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

1.84

ALogP

HBA

HBD

115.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	4.89	4.89	13000.0	1
Phosphodiesterase 4 CHEMBL2093863	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	13000.0	nM	4.89	Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme...	8120866
Phosphodiesterase 4	IC50	=	18000.0	nM	4.75	Concentration required to inhibit 50% activity of phosphodiesterase IV isoenzyme...	8120866

PubMed	DOI	Target Context	# Activities
8120866	10.1021/jm00030a007	Phosphodiesterase 4	2
8120866	10.1021/jm00030a007	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	1
8120866	10.1021/jm00030a007	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C	1
8120866	10.1021/jm00030a007	cGMP-dependent 3',5'-cyclic phosphodiesterase	1
8120866	10.1021/jm00030a007	Phosphodiesterase 3	1
8120866	10.1021/jm00030a007	cGMP-specific 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine