Compound Detail

CHEMBL2409175

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CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2409175
Phase	Preclinical
Structure Type	MOL
InChI Key	GDSQVLMYYCNAGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

3.19

ALogP

HBA

HBD

107.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.7

Kd 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase II CHEMBL2095191	IC50	8.7	8.7	2.0	1
Unchecked CHEMBL612545	IC50	8.7	7.96	2.0	2
Homeodomain-interacting protein kinase 2 CHEMBL4576	IC50	7.4	7.4	40.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	7.16	7.16	70.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	6.82	6.82	150.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.58	5.58	2600.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.14	5.14	7200.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.68	4.68	21000.0	1

Parameter	Value	Units	Species
CL	15.0	mL.min-1.g-1	Rattus norvegicus
CL	10.0	mL.min-1.g-1	Homo sapiens
F	25.0	%	Rattus norvegicus
Fu	0.08	-	Homo sapiens
Fu	0.1	-	Homo sapiens
T1/2	2.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of casein kinase-2 in human HCT116 cells assessed as inhibition of AK...	24900749
Casein kinase II	IC50	=	2.0	nM	8.7	Inhibition of CK2 in human DLD1 HA-myr-AKT1 cells assessed as suppression of AKT...	26985319
Homeodomain-interacting protein kinase 2	IC50	=	40.0	nM	7.4	Inhibition of Hipk-2 (unknown origin)	24900749
Unchecked	IC50	=	60.0	nM	7.22	Inhibition of CK2 in mouse L-Wnt3a cells assessed as suppression of Wnt3a-mediat...	26985319
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	70.0	nM	7.16	Inhibition of Dyrk-3 (unknown origin)	24900749
Serine/threonine-protein kinase pim-3	IC50	=	150.0	nM	6.82	Inhibition of PIM3 (unknown origin)	24900749
Glycogen synthase kinase-3 beta	IC50	=	2600.0	nM	5.58	Inhibition of GSK3beta (unknown origin)	24900749
Cyclin-dependent kinase 2	IC50	=	7200.0	nM	5.14	Inhibition of CDK2 (unknown origin)	24900749
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	21000.0	nM	4.68	Binding affinity to human ERG expressed in CHO cells by IonWorks assay	24900749

PubMed	DOI	Target Context	# Activities
26985319	10.1021/acsmedchemlett.5b00452	NON-PROTEIN TARGET	3
24900749	10.1021/ml400197u	Mus musculus	3
24900749	10.1021/ml400197u	Homeodomain-interacting protein kinase 2	2
26985319	10.1021/acsmedchemlett.5b00452	Casein kinase II subunit alpha	2
24900749	10.1021/ml400197u	Rattus norvegicus	2
24900749	10.1021/ml400197u	No relevant target	2
24900749	10.1021/ml400197u	Dual specificity tyrosine-phosphorylation-regulated kinase 3	2
24900749	10.1021/ml400197u	NON-PROTEIN TARGET	2
24900749	10.1021/ml400197u	Glycogen synthase kinase-3 beta	1
24900749	10.1021/ml400197u	Serine/threonine-protein kinase pim-3	1
24900749	10.1021/ml400197u	Cyclin-dependent kinase 2	1
24900749	10.1021/ml400197u	Death-associated protein kinase 2	1
24900749	10.1021/ml400197u	Death-associated protein kinase 3	1
24900749	10.1021/ml400197u	Death-associated protein kinase 1	1
24900749	10.1021/ml400197u	Homeodomain-interacting protein kinase 3	1
29559278	10.1016/j.bmcl.2018.03.018	Casein kinase II subunit alpha	1
24900749	10.1021/ml400197u	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
24900749	10.1021/ml400197u	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
24900749	10.1021/ml400197u	Casein kinase II subunit alpha	1
24900749	10.1021/ml400197u	Unchecked	1

Data from ChEMBL 36 via Core Engine