Compound Detail

CHEMBL5906866

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Cc1c(C)n2c(C3(C4CC4)CC3)nnc2c(=O)n1C[C@H]1CCCCO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5906866
Phase	Preclinical
Structure Type	MOL
InChI Key	NLIMXPGAJBMBAG-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.4

MW (Da)

2.52

ALogP

HBA

HBD

61.4

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	9.02	9.02	1.0	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	8.43	8.43	3.7	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	8.31	8.31	4.9	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	4.48	4.48	33100.0	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	=	0.958	nM	9.02	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	3.73	nM	8.43	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	IC50	=	4.94	nM	8.31	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	33100.0	nM	4.48	PDE Enzyme Assay: Table 6: The following PDE activities are measured using [3H]c...	-

Data from ChEMBL 36 via Core Engine