Compound Detail

CHEMBL30908

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CCc1nc(C)cn1-c1ccc(C2=NNC(=O)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL30908
Phase	Preclinical
Structure Type	MOL
InChI Key	XYICAUUIDRUWQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.4

MW (Da)

2.36

ALogP

HBA

HBD

59.3

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 3 CHEMBL2094125	IC50	5.46	5.46	3500.0	1
Phosphodiesterase 1 CHEMBL2095150	IC50	4.1	4.085	80000.0	2
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	IC50	4.04	4.04	92000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 3	IC50	=	3500.0	nM	5.46	Inhibitory concentration against cAMP PDE III enzyme in guinea pig	2822926
Phosphodiesterase 1	IC50	=	80000.0	nM	4.1	Inhibitory concentration against cGMP PDE I enzyme in guinea pig	2822926
Phosphodiesterase 1	IC50	=	86000.0	nM	4.07	Inhibitory concentration against cAMP PDE I enzyme in guinea pig	2822926
cGMP-dependent 3',5'-cyclic phosphodiesterase	IC50	=	92000.0	nM	4.04	Inhibitory concentration against cGMP PDE II enzyme in guinea pig	2822926

PubMed	DOI	Target Context	# Activities
2822926	10.1021/jm00394a005	Phosphodiesterase 1	6
2822926	10.1021/jm00394a005	cGMP-dependent 3',5'-cyclic phosphodiesterase	6
2822926	10.1021/jm00394a005	Phosphodiesterase 3	3
2864447	10.1021/jm00148a006	Canis familiaris	2
2822926	10.1021/jm00394a005	Unchecked	2
2822926	10.1021/jm00394a005	Canis familiaris	1

Data from ChEMBL 36 via Core Engine