Compound Detail

CHEMBL4483629

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Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4483629
Phase	Preclinical
Structure Type	MOL
InChI Key	JSYVMXAHYRRFOQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

346.8

MW (Da)

4.96

ALogP

HBA

HBD

50.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H15ClN4
MW	346.82
Aromatic Rings	4
Heavy Atoms	25
NP-Likeness	-1.28

Activity Summary

IC50 49 meas. best 7.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.3	7.3	50.0	2
Potassium voltage-gated channel subfamily A member 5 CHEMBL4306	IC50	7.16	7.16	70.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.29	5.29	5150.0	2
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.0	5.0	10110.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.0	5.0	10110.0	1
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	4.92	4.92	11900.0	2
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	4.75	4.75	17580.0	4
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.75	4.75	17790.0	2
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	4.73	4.73	18690.0	2
Tyrosine-protein kinase BTK CHEMBL5251	IC50	4.72	4.72	19170.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	4.62	4.62	23840.0	2
Casein kinase II subunit alpha' CHEMBL4070	IC50	4.59	4.59	25520.0	2
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	4.47	4.47	33810.0	4
Aurora kinase A CHEMBL2211	IC50	4.4	4.4	39840.0	3
Aurora kinase B CHEMBL2185	IC50	4.4	4.4	39840.0	1
Casein kinase II subunit alpha CHEMBL3629	IC50	4.3	4.3	50000.0	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	4.3	4.3	50000.0	2
Cyclin-dependent kinase 5 CHEMBL4036	IC50	4.3	4.3	50000.0	1
Unchecked CHEMBL612545	IC50	4.3	4.3	50000.0	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	4.3	4.3	50000.0	2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	4.3	4.3	50000.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	4.3	4.3	50000.0	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	4.3	4.3	50000.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	4.3	4.3	50000.0	1
Casein kinase I isoform alpha CHEMBL2793	IC50	4.3	4.3	50000.0	2
Cyclin-dependent kinase 5 activator 1 CHEMBL2783	IC50	4.3	4.3	50000.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	4.3	4.3	50000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	8.2	mL.min-1.kg-1	Rattus norvegicus
F	10.0	%	Rattus norvegicus
T1/2	1.9	hr	Rattus norvegicus
T1/2	7.3	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	50.0	nM	7.3	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	50.0	nM	7.3	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Potassium voltage-gated channel subfamily A member 5	IC50	=	70.0	nM	7.16	Inhibition of human Kv1.5 transfected in mouse LTK cells	27660686
Glycogen synthase kinase-3 beta	IC50	=	5150.0	nM	5.29	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Glycogen synthase kinase-3 beta	IC50	=	5150.0	nM	5.29	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	10110.0	nM	5.0	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Vascular endothelial growth factor receptor 3	IC50	=	10110.0	nM	5.0	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Mitogen-activated protein kinase kinase kinase 8	IC50	=	11900.0	nM	4.92	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Mitogen-activated protein kinase kinase kinase 8	IC50	=	11900.0	nM	4.92	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Insulin-like growth factor 1 receptor	IC50	=	17580.0	nM	4.75	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Tyrosine-protein kinase JAK2	IC50	=	17790.0	nM	4.75	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Insulin-like growth factor 1 receptor	IC50	=	17580.0	nM	4.75	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Insulin-like growth factor 1 receptor	IC50	=	17580.0	nM	4.75	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Insulin-like growth factor 1 receptor	IC50	=	17580.0	nM	4.75	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Tyrosine-protein kinase JAK2	IC50	=	17790.0	nM	4.75	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	18690.0	nM	4.73	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	18690.0	nM	4.73	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Tyrosine-protein kinase BTK	IC50	=	19170.0	nM	4.72	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Tyrosine-protein kinase BTK	IC50	=	19170.0	nM	4.72	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-
Tyrosine-protein kinase JAK3	IC50	=	23840.0	nM	4.62	Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. T...	-

Literature References

PubMed	DOI	Target Context	# Activities
27660686	10.1021/acsmedchemlett.6b00117	ADMET	10
27660686	10.1021/acsmedchemlett.6b00117	Rattus norvegicus	2
27660686	10.1021/acsmedchemlett.6b00117	Potassium voltage-gated channel subfamily A member 5	2
27660686	10.1021/acsmedchemlett.6b00117	Oryctolagus cuniculus	1
27660686	10.1021/acsmedchemlett.6b00117	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine