Compound Detail

CHEMBL5872827

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CCCCn1c(C)c(CC)n2c(C3(C4CC4)CC3)nnc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5872827
Phase	Preclinical
Structure Type	MOL
InChI Key	JCDHZZJRTIYJGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.4

MW (Da)

3.00

ALogP

HBA

HBD

52.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	8.92	8.92	1.2	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	8.18	8.18	6.5	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	8.06	8.06	8.7	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	4.65	4.65	22300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C	IC50	=	1.2	nM	8.92	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	IC50	=	6.54	nM	8.18	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	8.67	nM	8.06	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	22300.0	nM	4.65	PDE Enzyme Assay: Table 6: The following PDE activities are measured using [3H]c...	-

Data from ChEMBL 36 via Core Engine