Compound Detail

CHEMBL131355

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CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL131355
Phase	Preclinical
Structure Type	MOL
InChI Key	QNURTFDBHAQRSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.4

MW (Da)

4.81

ALogP

HBA

HBD

70.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 9.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B CHEMBL290	IC50	9.96	9.765	0.1	2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241	IC50	9.48	9.48	0.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	IC50	=	0.11	nM	9.96	Inhibitory concentration required to inhibit human phosphodiesterase 3B expresse...	14592490
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	IC50	=	0.27	nM	9.57	Inhibition of human His-tagged PDE3B catalytic domain expressed in Escherichia c...	26908025
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	IC50	=	0.33	nM	9.48	Inhibitory concentration required to inhibit human phosphodiesterase 3A expresse...	14592490

PubMed	DOI	Target Context	# Activities
14592490	10.1016/j.bmcl.2003.08.056	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	1
14592490	10.1016/j.bmcl.2003.08.056	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	1
26908025	10.1021/acs.jmedchem.5b01813	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	1

Data from ChEMBL 36 via Core Engine