Compound Detail

CHEMBL4066861

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CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4066861
Phase	Preclinical
Structure Type	MOL
InChI Key	JPJBCKSRGYPABG-JKSUJKDBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.9

MW (Da)

4.49

ALogP

HBA

HBD

93.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.96

EC50 1 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.96	7.96	11.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.42	7.42	38.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.3	7.3	50.0	1
CDK4/Cyclin D3 CHEMBL3038472	IC50	6.27	6.27	541.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.17	6.17	674.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	EC50	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK2	IC50	=	11.0	nM	7.96	Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre...	28049589
Dual specificity protein kinase CLK1	IC50	=	38.0	nM	7.42	Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-...	28049589
Dual specificity protein kinase CLK4	IC50	=	50.0	nM	7.3	Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre...	28049589
CDK4/Cyclin D3	IC50	=	541.0	nM	6.27	Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [...	28049589
Cyclin-dependent kinase 1/cyclin B1	IC50	=	674.0	nM	6.17	Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [g...	28049589
Dual specificity protein kinase CLK1	EC50	=	4300.0	nM	5.37	Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as ...	28049589

PubMed	DOI	Target Context	# Activities
28049589	10.1016/j.bmcl.2016.12.056	Dual specificity protein kinase CLK1	3
28049589	10.1016/j.bmcl.2016.12.056	Aurora kinase B	1
28049589	10.1016/j.bmcl.2016.12.056	Mitogen-activated protein kinase 10	1
28049589	10.1016/j.bmcl.2016.12.056	Tyrosine-protein kinase JAK3	1
28049589	10.1016/j.bmcl.2016.12.056	Tyrosine-protein kinase JAK2	1
28049589	10.1016/j.bmcl.2016.12.056	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
28049589	10.1016/j.bmcl.2016.12.056	Macrophage colony-stimulating factor 1 receptor	1
28049589	10.1016/j.bmcl.2016.12.056	Receptor-type tyrosine-protein kinase FLT3	1
28049589	10.1016/j.bmcl.2016.12.056	Receptor tyrosine-protein kinase erbB-2	1
28049589	10.1016/j.bmcl.2016.12.056	Epidermal growth factor receptor	1
28049589	10.1016/j.bmcl.2016.12.056	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
28049589	10.1016/j.bmcl.2016.12.056	Serine/threonine-protein kinase B-raf	1
28049589	10.1016/j.bmcl.2016.12.056	Dual specificity protein kinase CLK4	1
28049589	10.1016/j.bmcl.2016.12.056	Aurora kinase A	1
28049589	10.1016/j.bmcl.2016.12.056	ALK tyrosine kinase receptor	1
28049589	10.1016/j.bmcl.2016.12.056	Tyrosine-protein kinase ABL1	1
28049589	10.1016/j.bmcl.2016.12.056	CDK6/cyclin D3	1
28049589	10.1016/j.bmcl.2016.12.056	CDK4/Cyclin D3	1
28049589	10.1016/j.bmcl.2016.12.056	Dual specificity protein kinase CLK3	1
28049589	10.1016/j.bmcl.2016.12.056	Dual specificity protein kinase CLK2	1

Data from ChEMBL 36 via Core Engine