Compound Detail

CHEMBL38017

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CC1CC(=O)NN=C1c1ccc2c(c1)C(C)(C)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL38017
Phase	Preclinical
Structure Type	MOL
InChI Key	POOZXNMBPQYVQV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.3

MW (Da)

1.78

ALogP

HBA

HBD

70.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.9

Ki 1 meas. best 9.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 4 CHEMBL2093863	Ki	9.27	9.27	0.5	1
Phosphodiesterase 3 CHEMBL2094125	IC50	7.9	7.9	12.6	1
Phosphodiesterase; PDE3 & PDE4 CHEMBL2095153	IC50	7.89	7.255	13.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 4	Ki	=	0.54	nM	9.27	Displacement [3H]LY-186,126 from phosphodiesterase 4 of myocardial vesicles	2738882
Phosphodiesterase 3	IC50	=	12.59	nM	7.9	Inhibition of dual cGMP-inhibited phosphodiesterase 3 (PDE3) was determined in h...	12723963
Phosphodiesterase; PDE3 & PDE4	IC50	=	13.0	nM	7.89	Inhibition of Sarcoplasmic Reticulum cAMP Phosphodiesterase from canine myocardi...	3033241
Phosphodiesterase; PDE3 & PDE4	IC50	=	240.0	nM	6.62	Inhibition of dog left ventricle sarcoplasmic reticulum bound low-Km c-AMP phosp...	1310113

PubMed	DOI	Target Context	# Activities
3761304	10.1021/jm00160a006	Canis familiaris	4
3033241	10.1021/jm00388a014	Canis familiaris	3
3031290	10.1021/jm00387a007	Canis familiaris	3
3033241	10.1021/jm00388a014	Phosphodiesterase; PDE3 & PDE4	1
1310113	10.1021/jm00079a022	Phosphodiesterase; PDE3 & PDE4	1
1310113	10.1021/jm00079a022	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	1
2738882	10.1021/jm00127a014	Canis familiaris	1
2738882	10.1021/jm00127a014	Phosphodiesterase 4	1
12723963	10.1021/jm030776l	Phosphodiesterase 3	1

Data from ChEMBL 36 via Core Engine