Compound Detail

CHEMBL4741919

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CN1CCC(c2cccc(-c3coc4ccc(-c5cnn(C)c5)nc34)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4741919
Phase	Preclinical
Structure Type	MOL
InChI Key	BWUOLNXJAQPJKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

4.70

ALogP

HBA

HBD

47.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.94	6.94	116.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.77	6.77	169.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	IC50	6.58	6.58	260.0	1
Homeodomain-interacting protein kinase 1 CHEMBL5427	IC50	6.45	6.45	354.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.25	6.25	568.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.18	6.18	667.0	1
Homeodomain-interacting protein kinase 3 CHEMBL4577	IC50	6.16	6.16	692.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	116.0	nM	6.94	Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometri...	33636538
Dual specificity protein kinase CLK1	IC50	=	169.0	nM	6.77	Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometri...	33636538
Homeodomain-interacting protein kinase 2	IC50	=	260.0	nM	6.58	Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin...	33636538
Homeodomain-interacting protein kinase 1	IC50	=	354.0	nM	6.45	Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin...	33636538
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	568.0	nM	6.25	Inhibition of human full length recombinant DYRK1A using RRRFRPASPLRGPP substrat...	33636538
Dual specificity protein kinase CLK2	IC50	=	667.0	nM	6.18	Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometr...	33636538
Homeodomain-interacting protein kinase 3	IC50	=	692.0	nM	6.16	Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scin...	33636538

PubMed	DOI	Target Context	# Activities
33636538	10.1016/j.ejmech.2021.113299	Dual specificity protein kinase CLK1	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity protein kinase CLK2	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity protein kinase CLK3	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity protein kinase CLK4	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
33636538	10.1016/j.ejmech.2021.113299	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
33636538	10.1016/j.ejmech.2021.113299	Homeodomain-interacting protein kinase 1	1
33636538	10.1016/j.ejmech.2021.113299	Homeodomain-interacting protein kinase 2	1
33636538	10.1016/j.ejmech.2021.113299	Homeodomain-interacting protein kinase 3	1

Data from ChEMBL 36 via Core Engine