Compound Detail

CHEMBL4441878

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Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4441878
Phase	Preclinical
Structure Type	MOL
InChI Key	NMUDZNRXZXDYEQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

282.4

MW (Da)

2.55

ALogP

HBA

HBD

95.6

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H18N6
MW	282.35
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-1.06

Activity Summary

IC50 17 meas. best 8.96

Kd 3 meas. best 9.73

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	9.73	9.73	0.2	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	9.64	9.64	0.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	8.96	8.335	1.1	4
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	8.96	8.64	1.1	2
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	8.14	7.8767	7.3	3
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	8.02	8.02	9.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	8.0	8.0	10.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.44	7.44	36.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	6.77	6.77	170.6	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.56	6.56	273.2	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.92	5.92	1189.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	5.54	5.54	2895.0	1
HT-22 CHEMBL614316	IC50	5.24	5.24	5800.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	5.02	5.02	9586.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	0.188	nM	9.73	Binding affinity to human DYRK1A assessed as equilibrium dissociation constant m...	36876904
Dual specificity protein kinase CLK1	Kd	=	0.228	nM	9.64	Binding affinity to human CLK1 assessed as equilibrium dissociation constant mea...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	1.1	nM	8.96	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKt...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1.1	nM	8.96	Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKt...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	4.8	nM	8.32	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	6.0	nM	8.22	Inhibition of DYRK1A (unknown origin) by TR-FRET assay	31404862
Dual specificity protein kinase CLK1	IC50	=	7.3	nM	8.14	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin ...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	7.8	nM	8.11	Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	9.0	nM	8.05	Inhibition of DYRK1A (unknown origin) by ADP assay	31404862
Dual specificity protein kinase CLK4	IC50	=	9.5	nM	8.02	Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	10.0	nM	8.0	Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated fo...	36876904
Dual specificity protein kinase CLK1	IC50	=	16.1	nM	7.79	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity protein kinase CLK1	IC50	=	20.0	nM	7.7	Inhibition of CLK1 (unknown origin) by TR-FRET assay	31404862
Dual specificity protein kinase CLK2	IC50	=	36.5	nM	7.44	Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	170.6	nM	6.77	Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated fo...	36876904
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	273.2	nM	6.56	Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated...	36876904
Dual specificity protein kinase CLK3	IC50	=	1189.0	nM	5.92	Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for...	36876904
Casein kinase I isoform epsilon	IC50	=	2895.0	nM	5.54	Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubat...	36876904
HT-22	IC50	=	5800.0	nM	5.24	Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability i...	36876904
Glycogen synthase kinase-3 beta	Kd	=	9586.0	nM	5.02	Binding affinity to human GSK-3beta assessed as equilibrium dissociation constan...	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	4
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	4
36876904	10.1021/acs.jmedchem.2c02068	Glycogen synthase kinase-3 beta	3
31404862	10.1016/j.ejmech.2019.111569	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	Dual specificity protein kinase CLK4	1
36876904	10.1021/acs.jmedchem.2c02068	HT-22	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 4	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 2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK2	1
36876904	10.1021/acs.jmedchem.2c02068	Casein kinase I isoform epsilon	1
36876904	10.1021/acs.jmedchem.2c02068	Cyclin-dependent kinase 5/CDK5 activator 1	1
31404862	10.1016/j.ejmech.2019.111569	Mus musculus	1
31404862	10.1016/j.ejmech.2019.111569	Dual specificity protein kinase CLK1	1

Data from ChEMBL 36 via Core Engine