Compound Detail

CHEMBL4750420

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c1ccc2cc(-c3coc4ccc(-c5cn[nH]c5)nc34)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4750420
Phase	Preclinical
Structure Type	MOL
InChI Key	KLYOYEDXPDCWAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.3

MW (Da)

5.04

ALogP

HBA

HBD

54.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homeodomain-interacting protein kinase 2 CHEMBL4576	IC50	8.3	8.3	5.0	1
Homeodomain-interacting protein kinase 1 CHEMBL5427	IC50	7.8	7.8	16.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.6	7.6	25.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.51	7.51	31.0	1
Homeodomain-interacting protein kinase 3 CHEMBL4577	IC50	7.42	7.42	38.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.84	5.84	1433.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homeodomain-interacting protein kinase 2	IC50	=	5.0	nM	8.3	Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin...	33636538
Homeodomain-interacting protein kinase 1	IC50	=	16.0	nM	7.8	Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin...	33636538
Dual specificity protein kinase CLK2	IC50	=	25.0	nM	7.6	Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometr...	33636538
Dual specificity protein kinase CLK4	IC50	=	31.0	nM	7.51	Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometri...	33636538
Homeodomain-interacting protein kinase 3	IC50	=	38.0	nM	7.42	Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scin...	33636538
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1433.0	nM	5.84	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