CHEMBL4848254 Compound Detail

18

Targets

30

Activities

2

Assay Types

8

PK Parameters

20

Publications

0

Known Names

Molecular Properties

240.3

MW (Da)

1.25

ALogP

6

HBA

0

HBD

59.2

PSA (Å²)

0.67

QED

0

Ro5 Violations

2

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H12N6
MW	240.27
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-1.39

Activity Summary

Kd 16 meas. best 9.62

IC50 14 meas. best 7.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	9.62	8.4033	0.2	3
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	8.27	7.715	5.4	2
Serine/threonine-protein kinase haspin CHEMBL1075163	Kd	7.82	7.82	15.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Kd	7.25	7.25	56.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Kd	7.21	7.21	61.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.12	6.585	75.9	4
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.66	6.66	218.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	6.66	6.66	220.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.63	6.63	235.7	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.5	6.5	319.4	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	Kd	6.44	6.44	360.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Kd	5.92	5.92	1200.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	5.88	5.88	1328.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	5.75	5.75	1800.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Kd	5.75	5.75	1800.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.53	5.53	2967.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.49	5.49	3269.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.35	5.35	4446.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.02	5.02	9593.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.01	5.01	9672.0	1
Calcium/calmodulin-dependent protein kinase type 1B CHEMBL3627592	Kd	5.0	5.0	10000.0	1
STE20/SPS1-related proline-alanine-rich protein kinase CHEMBL1163108	Kd	5.0	5.0	10000.0	1
Serine/threonine-protein kinase WNK2 CHEMBL5639	Kd	5.0	5.0	10000.0	1
HT-22 CHEMBL614316	IC50	4.23	4.23	58600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	275.3	ng.hr.mL-1	Rattus norvegicus
AUC	276.4	ng.hr.mL-1	Rattus norvegicus
CL	61.6	mL.min-1.kg-1	Rattus norvegicus
Cmax	4507.43	nM	Rattus norvegicus
Ka	2.8	10^6/M/s	Homo sapiens
MRT	0.2	hr	Rattus norvegicus
T1/2	0.2	hr	Rattus norvegicus
Tmax	0.03	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	0.24	nM	9.62	Binding affinity to human DYRK1A assessed as equilibrium dissociation constant m...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	3.0	nM	8.52	Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues...	34342227
Dual specificity protein kinase CLK1	Kd	=	5.381	nM	8.27	Binding affinity to human CLK1 assessed as equilibrium dissociation constant mea...	36876904
Serine/threonine-protein kinase haspin	Kd	=	15.0	nM	7.82	Binding affinity to wild-type human partial length HASPIN (I452 to K798 residues...	34342227
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Kd	=	56.0	nM	7.25	Binding affinity to wild-type human full length DYRK1B (M1 to S629 residues) exp...	34342227
Dual specificity protein kinase CLK4	Kd	=	61.0	nM	7.21	Binding affinity to wild-type human partial length CLK4 (R135 to K481 residues) ...	34342227
Dual specificity protein kinase CLK1	Kd	=	70.0	nM	7.16	Binding affinity to wild-type human full length CLK1 (M1 to I484 residues) expre...	34342227
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	75.86	nM	7.12	Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expr...	34342227
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	85.0	nM	7.07	Binding affinity to biotinylated DYRK1A (unknown origin) expressed in Escherichi...	34342227
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	220.0	nM	6.66	Inhibition of full length GST-tagged human DYRK1A phosphorylation expressed in b...	34342227
Dual specificity protein kinase CLK2	Kd	=	220.0	nM	6.66	Binding affinity to wild-type human partial length CLK2 (D144 to R498 residues) ...	34342227
Dual specificity protein kinase CLK4	IC50	=	218.9	nM	6.66	Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	235.7	nM	6.63	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f...	36876904
Dual specificity protein kinase CLK1	IC50	=	319.4	nM	6.5	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 2	Kd	=	360.0	nM	6.44	Binding affinity to wild-type human full length DYRK2 (M1 to S528 residues) expr...	34342227
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	463.7	nM	6.33	Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	590.0	nM	6.23	Inhibition of human DYRK1A-mediated tau phosphorylation expressed in HEK293 cell...	34342227
Homeodomain-interacting protein kinase 2	Kd	=	1200.0	nM	5.92	Binding affinity to wild-type human partial length HIPK2 (M153 to S564 residues)...	34342227
Dual specificity protein kinase CLK2	IC50	=	1328.0	nM	5.88	Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for...	36876904
Tyrosine-protein kinase JAK3	Kd	=	1800.0	nM	5.75	Binding affinity to wild-type human partial length JAK3 JH1 catalytic domain (I7...	34342227

Literature References

PubMed	DOI	Target Context	# Activities
34342227	10.1021/acs.jmedchem.1c01115	ADMET	12
34342227	10.1021/acs.jmedchem.1c01115	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	9
34342227	10.1021/acs.jmedchem.1c01115	Unchecked	8
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK1	3
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	3
36876904	10.1021/acs.jmedchem.2c02068	Glycogen synthase kinase-3 beta	3
34342227	10.1021/acs.jmedchem.1c01115	Dual specificity protein kinase CLK2	2
36876904	10.1021/acs.jmedchem.2c02068	Unchecked	2
34342227	10.1021/acs.jmedchem.1c01115	Dual specificity protein kinase CLK1	2
34342227	10.1021/acs.jmedchem.1c01115	Dual specificity tyrosine-phosphorylation-regulated kinase 2	2
34342227	10.1021/acs.jmedchem.1c01115	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	2
34342227	10.1021/acs.jmedchem.1c01115	Dual specificity protein kinase CLK3	1
34342227	10.1021/acs.jmedchem.1c01115	Cyclin-dependent kinase 2	1
34342227	10.1021/acs.jmedchem.1c01115	Serine/threonine-protein kinase haspin	1
34342227	10.1021/acs.jmedchem.1c01115	Dual specificity protein kinase CLK4	1
34342227	10.1021/acs.jmedchem.1c01115	Homeodomain-interacting protein kinase 2	1
34342227	10.1021/acs.jmedchem.1c01115	MAP kinase-interacting serine/threonine-protein kinase 2	1
34342227	10.1021/acs.jmedchem.1c01115	Calcium/calmodulin-dependent protein kinase type 1B	1
34342227	10.1021/acs.jmedchem.1c01115	STE20/SPS1-related proline-alanine-rich protein kinase	1
34342227	10.1021/acs.jmedchem.1c01115	Serine/threonine-protein kinase WNK2	1

ChEMBL ID	CHEMBL4848254
Phase	Preclinical
Structure Type	MOL
InChI Key	IFLBFWBMAWIBBZ-UHFFFAOYSA-N

CHEMBL4848254

Basic Information