Compound Detail

CHEMBL5859544

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CCOc1ncccc1-c1cc(NCc2nnn(C)n2)c(NC(C)C)c(C(C)=N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5859544
Phase	Preclinical
Structure Type	MOL
InChI Key	HRQDHIDSKXKALG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

2.89

ALogP

HBA

HBD

126.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	9.47	9.47	0.3	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	8.54	8.54	2.9	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	8.05	8.05	8.9	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	=	0.34	nM	9.47	Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	2.9	nM	8.54	Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C	IC50	=	8.9	nM	8.05	Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a...	-

Data from ChEMBL 36 via Core Engine