Compound Detail

CHEMBL128456

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C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL128456
Phase	Preclinical
Structure Type	MOL
InChI Key	XQZBNVDKOIEJHQ-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.5

MW (Da)

4.21

ALogP

HBA

HBD

70.6

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B CHEMBL290	IC50	9.72	9.72	0.2	1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A CHEMBL241	IC50	8.89	8.89	1.3	1

Parameter	Value	Units	Species
AUC	3.6	uM	Rattus norvegicus
CL	6.8	mL.min-1.kg-1	Rattus norvegicus
F	61.0	%	Rattus norvegicus
T1/2	1.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B	IC50	=	0.19	nM	9.72	Inhibitory concentration required to inhibit human phosphodiesterase 3B expresse...	14592490
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	IC50	=	1.3	nM	8.89	Inhibitory concentration required to inhibit human phosphodiesterase 3A expresse...	14592490

PubMed	DOI	Target Context	# Activities
14592490	10.1016/j.bmcl.2003.08.056	Rattus norvegicus	10
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

Data from ChEMBL 36 via Core Engine