Compound Detail

CHEMBL5797543

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CCOc1nnccc1-c1cc(NCc2cccc3oc(C)nc23)c2c(n1)c(C)nn2C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5797543
Phase	Preclinical
Structure Type	MOL
InChI Key	QLVIOCVYPVUMNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

5.24

ALogP

HBA

HBD

103.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	9.68	9.68	0.2	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	8.03	8.03	9.3	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	7.6	7.6	25.0	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	=	0.21	nM	9.68	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	=	9.3	nM	8.03	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	=	25.0	nM	7.6	Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a...	-

Data from ChEMBL 36 via Core Engine