Compound Detail

CHEMBL4797457

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Cn1cc(-c2cccc(-c3coc4ccc(-c5cnn(C)c5)nc34)c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4797457
Phase	Preclinical
Structure Type	MOL
InChI Key	XQQYRDDJENLAME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

4.30

ALogP

HBA

HBD

61.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.8	7.8	16.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.77	7.77	17.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.75	7.75	18.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	IC50	7.16	7.16	70.0	1
Homeodomain-interacting protein kinase 3 CHEMBL4577	IC50	6.9	6.9	125.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.83	6.83	147.0	1
Homeodomain-interacting protein kinase 1 CHEMBL5427	IC50	6.68	6.68	209.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.11	6.11	771.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.62	5.62	2418.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK2	IC50	=	16.0	nM	7.8	Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometr...	33636538
Dual specificity protein kinase CLK4	IC50	=	17.0	nM	7.77	Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometri...	33636538
Dual specificity protein kinase CLK1	IC50	=	18.0	nM	7.75	Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometri...	33636538
Homeodomain-interacting protein kinase 2	IC50	=	70.0	nM	7.16	Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin...	33636538
Homeodomain-interacting protein kinase 3	IC50	=	125.0	nM	6.9	Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scin...	33636538
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	147.0	nM	6.83	Inhibition of human full length recombinant DYRK1A using RRRFRPASPLRGPP substrat...	33636538
Homeodomain-interacting protein kinase 1	IC50	=	209.0	nM	6.68	Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin...	33636538
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	771.0	nM	6.11	Inhibition of human full length recombinant DYRK2 using casein substrate by radi...	33636538
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	2418.0	nM	5.62	Inhibition of human full length recombinant DYRK1B using RRRFRPASPLRGPP substrat...	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
33636538	10.1016/j.ejmech.2021.113299	MCF7	1

Data from ChEMBL 36 via Core Engine