Compound Detail

CHEMBL4743939

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COc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743939
Phase	Preclinical
Structure Type	MOL
InChI Key	BLMDVYRPCVHXPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

3.89

ALogP

HBA

HBD

63.9

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homeodomain-interacting protein kinase 2 CHEMBL4576	IC50	7.82	7.82	15.0	1
Homeodomain-interacting protein kinase 1 CHEMBL5427	IC50	7.48	7.48	33.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.41	7.41	39.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.34	7.34	46.0	1
Homeodomain-interacting protein kinase 3 CHEMBL4577	IC50	7.18	7.18	66.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.0	6.0	1001.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homeodomain-interacting protein kinase 2	IC50	=	15.0	nM	7.82	Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin...	33636538
Homeodomain-interacting protein kinase 1	IC50	=	33.0	nM	7.48	Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin...	33636538
Dual specificity protein kinase CLK2	IC50	=	39.0	nM	7.41	Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometr...	33636538
Dual specificity protein kinase CLK4	IC50	=	46.0	nM	7.34	Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometri...	33636538
Homeodomain-interacting protein kinase 3	IC50	=	66.0	nM	7.18	Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scin...	33636538
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1001.0	nM	6.0	Inhibition of human full length recombinant DYRK2 using casein substrate by radi...	33636538

PubMed	DOI	Target Context	# Activities
33636538	10.1016/j.ejmech.2021.113299	Dual specificity protein kinase CLK2	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 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