Compound Detail

CHEMBL303671

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CN1C(=O)c2[nH]c(C(F)(F)F)nc2N2C1=N[C@@H]1CCC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL303671
Phase	Preclinical
Structure Type	MOL
InChI Key	BIVSOFGGIUHZPW-RITPCOANSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.3

MW (Da)

1.61

ALogP

HBA

HBD

64.6

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	5.21	5.21	6200.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478	IC50	5.21	5.21	6200.0	1
Phosphodiesterase 1 CHEMBL2097166	IC50	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	6200.0	nM	5.21	Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified fr...	9216839
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	6200.0	nM	5.21	Inhibition of PDE5 (unknown origin)	24856068
Phosphodiesterase 1	IC50	=	40000.0	nM	4.4	Evaluated for inhibitory activity against Phosphodiesterase 1 (PDE1) purified fr...	9216839

PubMed	DOI	Target Context	# Activities
9216839	10.1021/jm9608467	Phosphodiesterase 1	1
9216839	10.1021/jm9608467	Phosphodiesterase 3B	1
9216839	10.1021/jm9608467	cGMP-specific 3',5'-cyclic phosphodiesterase	1
24856068	10.1016/j.bmcl.2014.05.004	cGMP-specific 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine