Compound Detail

CHEMBL6023125

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CCOc1ncccc1-c1cc(NCC(=N)NC(C)=O)c2c(n1)c(C)nn2C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6023125
Phase	Preclinical
Structure Type	MOL
InChI Key	QXJFQZUUSSXBPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

3.31

ALogP

HBA

HBD

117.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	9.77	9.77	0.2	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	8.72	8.72	1.9	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	8.36	8.36	4.4	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	=	0.17	nM	9.77	PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A	IC50	=	1.9	nM	8.72	PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ...	-
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C	IC50	=	4.4	nM	8.36	PDE1 Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: ...	-

Data from ChEMBL 36 via Core Engine