Compound Detail

CHEMBL5747585

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CCOc1ncccc1-c1cc(NCc2cccn3cncc23)c2c(n1)c(C)nn2C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5747585
Phase	Preclinical
Structure Type	MOL
InChI Key	KCQMAJIZKUXJDU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

5.04

ALogP

HBA

HBD

82.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	9.74	9.74	0.2	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	8.49	8.49	3.2	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	8.04	8.04	9.1	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	=	0.18	nM	9.74	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	=	3.2	nM	8.49	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	=	9.1	nM	8.04	Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a...	-

Data from ChEMBL 36 via Core Engine