Compound Detail

CHEMBL6054688

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Cn1cc(Cc2cn3c(C4(C5CC5)CC4)nnc3c(=O)n2CC2CC2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6054688
Phase	Preclinical
Structure Type	MOL
InChI Key	QWUMEFVSWZCRDK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

2.07

ALogP

HBA

HBD

70.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	7.92	7.92	12.0	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	7.69	7.69	20.3	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	7.53	7.53	29.4	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	5.25	5.25	5590.0	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	=	12.0	nM	7.92	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	20.3	nM	7.69	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	IC50	=	29.4	nM	7.53	Phosphodiesterase Enzyme Assay: TABLE 5: All 3′, 5′ cyclic nucleotide PDE enzyme...	-
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	5590.0	nM	5.25	PDE Enzyme Assay: Table 6: The following PDE activities are measured using [3H]c...	-

Data from ChEMBL 36 via Core Engine