Compound Detail

CHEMBL4570769

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NS(=O)(=O)c1cccc(Nc2nc(NCc3cccs3)c3ccccc3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4570769
Phase	Preclinical
Structure Type	MOL
InChI Key	KHILEEBLHMRPEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.5

MW (Da)

3.69

ALogP

HBA

HBD

110.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.05

EC50 1 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL4567	IC50	7.05	7.05	89.0	1
Unchecked CHEMBL612545	IC50	6.44	6.44	360.0	1
Artery CHEMBL4296528	EC50	5.64	5.64	2280.0	1
A549 CHEMBL392	IC50	4.82	4.82	15040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	89.0	nM	7.05	Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins b...	30509781
Unchecked	IC50	=	360.0	nM	6.44	Inhibition of histone activated chicken PDE6 using [3H]cGMP as substrate measure...	30509781
Artery	EC50	=	2280.0	nM	5.64	Vasorelaxant activity in Wistar rat endothelium intact pulmonary artery rings as...	30509781
A549	IC50	=	15040.0	nM	4.82	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	30509781

PubMed	DOI	Target Context	# Activities
30509781	10.1016/j.bmcl.2018.11.043	Unchecked	3
30509781	10.1016/j.bmcl.2018.11.043	cGMP-specific 3',5'-cyclic phosphodiesterase	1
30509781	10.1016/j.bmcl.2018.11.043	No relevant target	1
30509781	10.1016/j.bmcl.2018.11.043	Artery	1
30509781	10.1016/j.bmcl.2018.11.043	A549	1

Data from ChEMBL 36 via Core Engine