Compound Detail

CHEMBL4789951

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Cn1cc(-c2ccc3occ(-c4cccc(-c5cn[nH]c5)c4)c3n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4789951
Phase	Preclinical
Structure Type	MOL
InChI Key	NVTNPVQFMSQPJQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

341.4

MW (Da)

4.29

ALogP

HBA

HBD

72.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H15N5O
MW	341.37
Aromatic Rings	5
Heavy Atoms	26
NP-Likeness	-1.37

Activity Summary

IC50 10 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.8	7.8	16.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.72	7.72	19.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.43	7.43	37.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	IC50	6.99	6.99	102.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.86	6.86	139.0	1
Homeodomain-interacting protein kinase 3 CHEMBL4577	IC50	6.79	6.79	164.0	1
Homeodomain-interacting protein kinase 1 CHEMBL5427	IC50	6.75	6.75	177.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.88	5.88	1304.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.8	5.8	1585.0	1
MCF7 CHEMBL387	IC50	4.52	4.52	30000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	16.0	nM	7.8	Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometri...	33636538
Dual specificity protein kinase CLK4	IC50	=	19.0	nM	7.72	Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometri...	33636538
Dual specificity protein kinase CLK2	IC50	=	37.0	nM	7.43	Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometr...	33636538
Homeodomain-interacting protein kinase 2	IC50	=	102.0	nM	6.99	Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin...	33636538
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	139.0	nM	6.86	Inhibition of human full length recombinant DYRK1A using RRRFRPASPLRGPP substrat...	33636538
Homeodomain-interacting protein kinase 3	IC50	=	164.0	nM	6.79	Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scin...	33636538
Homeodomain-interacting protein kinase 1	IC50	=	177.0	nM	6.75	Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin...	33636538
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	1304.0	nM	5.88	Inhibition of human full length recombinant DYRK1B using RRRFRPASPLRGPP substrat...	33636538
Dual specificity protein kinase CLK3	IC50	=	1585.0	nM	5.8	Inhibition of human full length recombinant CLK3 using ERMRPRKRQGSVR substrate b...	33636538
MCF7	IC50	=	30000.0	nM	4.52	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33636538

Literature References

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