Compound Detail

CHEMBL5288391

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CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Cc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5288391
Phase	Preclinical
Structure Type	MOL
InChI Key	AOLMNCAPVYTEHC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

481.6

MW (Da)

3.87

ALogP

HBA

HBD

70.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H31N5O2
MW	481.60
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.48

Activity Summary

IC50 10 meas. best 7.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.31	7.31	49.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.14	6.87	72.8	2
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.97	6.945	106.8	2
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.83	6.83	146.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.44	6.305	363.9	2
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.13	6.13	739.6	1
HT-22 CHEMBL614316	IC50	5.1	5.1	7900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	49.1	nM	7.31	Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	72.8	nM	7.14	Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKt...	36876904
Dual specificity protein kinase CLK1	IC50	=	106.8	nM	6.97	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity protein kinase CLK1	IC50	=	121.5	nM	6.92	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin ...	36876904
Dual specificity protein kinase CLK2	IC50	=	146.6	nM	6.83	Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	253.4	nM	6.6	Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	363.9	nM	6.44	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKt...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	680.9	nM	6.17	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f...	36876904
Dual specificity protein kinase CLK3	IC50	=	739.6	nM	6.13	Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for...	36876904
HT-22	IC50	=	7900.0	nM	5.1	Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability i...	36876904

Literature References

PubMed	DOI	Target Context	# Activities
36876904	10.1021/acs.jmedchem.2c02068	Unchecked	5
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK1	2
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	2
36876904	10.1021/acs.jmedchem.2c02068	Cyclin-dependent kinase 5/CDK5 activator 1	1
36876904	10.1021/acs.jmedchem.2c02068	Casein kinase I isoform epsilon	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK4	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 4	1
36876904	10.1021/acs.jmedchem.2c02068	Glycogen synthase kinase-3 beta	1
36876904	10.1021/acs.jmedchem.2c02068	HT-22	1

Data from ChEMBL 36 via Core Engine