Compound Detail

CHEMBL5812282

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CCCCn1c(=O)c2nnc(C3(C(F)(F)F)CC3)n2c2ncc(C)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5812282
Phase	Preclinical
Structure Type	MOL
InChI Key	IGWJBYVNICAEOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.4

MW (Da)

3.14

ALogP

HBA

HBD

65.1

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	8.7	8.7	2.0	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	8.06	8.06	8.6	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	7.92	7.92	12.1	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	IC50	=	2.0	nM	8.7	Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	8.62	nM	8.06	Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C	IC50	=	12.1	nM	7.92	Ca2+-Calmodulin Dependent PDE Enzyme Assays: PDE1B, PDE1A, and PDE1C are cloned ...	-
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	26000.0	nM	4.58	PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase a...	-

Data from ChEMBL 36 via Core Engine