Compound Detail

CHEMBL2062576

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CC(=O)Nc1ccc2ccn(-c3cc(NCCCN4CCCC4)n4ncc(C#N)c4n3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2062576
Phase	Preclinical
Structure Type	MOL
InChI Key	CBGDEHATHAAROF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

3.40

ALogP

HBA

HBD

103.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase II subunit alpha CHEMBL3629	IC50	7.75	6.91	18.0	2

Parameter	Value	Units	Species
AUC	28.76	ng.hr.mL-1	Rattus norvegicus
Fu	0.067	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase II subunit alpha	IC50	=	18.0	nM	7.75	Inhibition of full length N-terminus His-tagged human CK2alpha expressed in inse...	24900464
Casein kinase II subunit alpha	IC50	=	860.0	nM	6.07	Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phospho...	24900464

PubMed	DOI	Target Context	# Activities
24900464	10.1021/ml200257n	Casein kinase II subunit alpha	2
24900464	10.1021/ml200257n	No relevant target	2
24900464	10.1021/ml200257n	LLC-PK1	2
24900464	10.1021/ml200257n	SW480	1
24900464	10.1021/ml200257n	Plasma	1
24900464	10.1021/ml200257n	Rattus norvegicus	1
-	10.6019/CHEMBL3301361	No relevant target	1
-	10.6019/CHEMBL3301361	ADMET	1

Data from ChEMBL 36 via Core Engine