Compound Detail

CHEMBL2062563

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CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2062563
Phase	Preclinical
Structure Type	MOL
InChI Key	DVDLZLUKYIFIOR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

3.08

ALogP

HBA

HBD

100.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase II subunit alpha CHEMBL3629	IC50	8.0	8.0	10.0	3
Unchecked CHEMBL612545	IC50	7.7	6.9	20.0	2
Homeodomain-interacting protein kinase 2 CHEMBL4576	IC50	7.52	7.52	30.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	7.0	7.0	100.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.89	6.89	130.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.07	5.07	8600.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	4.58	4.58	26000.0	1

Parameter	Value	Units	Species
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
CL	33.0	mL.min-1.g-1	Rattus norvegicus
F	5.0	%	Rattus norvegicus
Fu	0.01	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase II subunit alpha	IC50	=	10.0	nM	8.0	Inhibition of full length N-terminus His-tagged human CK2alpha expressed in inse...	24900464
Casein kinase II subunit alpha	IC50	=	10.0	nM	8.0	Inhibition of N-terminal His6X-tagged recombinant human full length casein kinas...	24900749
Casein kinase II subunit alpha	IC50	=	10.0	nM	8.0	Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expr...	29559278
Unchecked	IC50	=	20.0	nM	7.7	Inhibition of casein kinase-2 in human HCT116 cells assessed as inhibition of AK...	24900749
Homeodomain-interacting protein kinase 2	IC50	=	30.0	nM	7.52	Inhibition of HipK2	24900464
Cytochrome P450 1A2	IC50	=	100.0	nM	7.0	Inhibition of CYP1A2	24900464
Glycogen synthase kinase-3 beta	IC50	=	130.0	nM	6.89	Inhibition of GSK3beta	24900464
Unchecked	IC50	=	800.0	nM	6.1	Inhibition of Dyrk1	24900464
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	8600.0	nM	5.07	Inhibition of human Erg	24900464
Cyclin-dependent kinase 2	IC50	=	26000.0	nM	4.58	Inhibition of CDK2	24900464

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724696	U2OS	8
24900464	10.1021/ml200257n	MDCK	2
24900749	10.1021/ml400197u	No relevant target	2
24900464	10.1021/ml200257n	No relevant target	2
24900464	10.1021/ml200257n	Rattus norvegicus	2
24900464	10.1021/ml200257n	HCT-116	2
24900464	10.1021/ml200257n	Unchecked	1
24900464	10.1021/ml200257n	Cyclin-dependent kinase 2	1
24900464	10.1021/ml200257n	Homeodomain-interacting protein kinase 2	1
24900464	10.1021/ml200257n	Voltage-gated inwardly rectifying potassium channel KCNH2	1
24900464	10.1021/ml200257n	Cytochrome P450 1A2	1
24900464	10.1021/ml200257n	Casein kinase II subunit alpha	1
24900464	10.1021/ml200257n	Glycogen synthase kinase-3 beta	1
24900464	10.1021/ml200257n	Plasma	1
24900464	10.1021/ml200257n	SW480	1
24900749	10.1021/ml400197u	Unchecked	1
24900749	10.1021/ml400197u	Casein kinase II subunit alpha	1
24900749	10.1021/ml400197u	Liver microsomes	1
-	10.6019/CHEMBL3301361	No relevant target	1
-	10.6019/CHEMBL3301361	ADMET	1

Data from ChEMBL 36 via Core Engine