Compound Detail

CHEMBL1095121

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CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN[C@H](C)C3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1095121
Phase	Preclinical
Structure Type	MOL
InChI Key	UCRSYBKADUKGLT-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.5

MW (Da)

2.30

ALogP

HBA

HBD

105.9

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 10.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	10.15	10.15	0.1	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.85	5.85	1400.0	1

Parameter	Value	Units	Species
CL	18.5	mL.min-1.kg-1	Canis lupus familiaris
T1/2	5.1	hr	Canis lupus familiaris
T1/2	0.7	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	0.07	nM	10.15	Inhibition of PDE5	20400309
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1400.0	nM	5.85	Inhibition of human ERG expressed by patch clam electrophysiology assay	20400309

PubMed	DOI	Target Context	# Activities
20400309	10.1016/j.bmcl.2010.03.106	Rattus norvegicus	5
20400309	10.1016/j.bmcl.2010.03.106	Canis familiaris	3
20400309	10.1016/j.bmcl.2010.03.106	Unchecked	2
20400309	10.1016/j.bmcl.2010.03.106	Voltage-gated inwardly rectifying potassium channel KCNH2	2
20400309	10.1016/j.bmcl.2010.03.106	cGMP-specific 3',5'-cyclic phosphodiesterase	1
20400309	10.1016/j.bmcl.2010.03.106	Liver microsomes	1

Data from ChEMBL 36 via Core Engine