Compound Detail

CHEMBL5874494

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CCCOc1ncccc1C/C=C(/NCc1nnn(C)n1)c1cc(C)nn1C(C)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5874494
Phase	Preclinical
Structure Type	MOL
InChI Key	GHHGVGRPPLMROZ-YBFXNURJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.6

MW (Da)

3.24

ALogP

HBA

HBD

95.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B CHEMBL4425	IC50	9.85	9.85	0.1	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A CHEMBL3421	IC50	9.1	9.1	0.8	1
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C CHEMBL4619	IC50	8.89	8.89	1.3	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	=	0.14	nM	9.85	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	=	0.79	nM	9.1	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	=	1.3	nM	8.89	Inhibition Assay: PDE1A, PDE1B and PDE1C assays were performed as follows: the a...	-

Data from ChEMBL 36 via Core Engine