Compound Detail

CHEMBL5776262

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CCCOc1cnccc1-c1cc(NCc2cnn(C)c2)c2c(n1)c(C)nn2C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5776262
Phase	Preclinical
Structure Type	MOL
InChI Key	GPAHSXIYBIOUFB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

4.52

ALogP

HBA

HBD

82.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	9.42	9.42	0.4	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	8.34	8.34	4.6	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	7.75	7.75	18.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	IC50	=	0.38	nM	9.42	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	=	4.6	nM	8.34	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	=	18.0	nM	7.75	Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a...	-

Data from ChEMBL 36 via Core Engine