Compound Detail

CHEMBL5968048

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CCC1(c2nnc3c(=O)n(C[C@@H]4CCCCO4)c(C)c(C)n23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5968048
Phase	Preclinical
Structure Type	MOL
InChI Key	UFODZZUTBCVMAU-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

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 8.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	8.32	8.32	4.8	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	7.88	7.88	13.2	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	7.75	7.75	17.6	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	4.17	4.17	67200.0	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	=	4.77	nM	8.32	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	13.2	nM	7.88	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	IC50	=	17.6	nM	7.75	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	67200.0	nM	4.17	PDE Enzyme Assay: Table 6: The following PDE activities are measured using [3H]c...	-

Data from ChEMBL 36 via Core Engine