Compound Detail

CHEMBL5093650

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Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5093650
Phase	Preclinical
Structure Type	MOL
InChI Key	KYOPCGIPHGGWMV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

366.4

MW (Da)

3.80

ALogP

HBA

HBD

92.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H16F2N6
MW	366.38
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-0.75

Activity Summary

IC50 9 meas. best 8.52

Kd 5 meas. best 10.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Kd	10.3	10.3	0.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	9.62	9.62	0.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Kd	9.1	9.1	0.8	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	9.05	9.05	0.9	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	8.59	8.59	2.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	8.52	8.52	3.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	8.4	8.0833	4.0	3
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.7	7.7	20.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.1	6.85	80.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.85	6.85	140.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.52	5.52	3000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	33.0	%	Mus musculus
Fu	0.01	-	Homo sapiens
Fu	0.01	-	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Kd	=	0.05	nM	10.3	Inhibition of human wild type DYRK1B (M1 to S629) expressed in bacterial system ...	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	0.24	nM	9.62	Inhibition of human wild type DYRK1A (H129 to S509) expressed in mammalian cells...	34143631
Dual specificity protein kinase CLK4	Kd	=	0.8	nM	9.1	Inhibition of human partial length CLK4 (R135/K481) expressed in bacterial syste...	34143631
Dual specificity protein kinase CLK2	Kd	=	0.9	nM	9.05	Inhibition of human partial length CLK2 (D144/R498) expressed in bacterial syste...	34143631
Dual specificity protein kinase CLK1	Kd	=	2.6	nM	8.59	Inhibition of human wild type CLK1 (H129 to S509) expressed in mammalian cells b...	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	3.0	nM	8.52	Inhibition of DYRK1B (unknown origin) by TR FRET assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	4.0	nM	8.4	Inhibition of DYRK1A (unknown origin) by TR FRET assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	7.0	nM	8.15	Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hun...	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	20.0	nM	7.7	Inhibition of DYRK1A expressed in human U2OS cells assessed as reduction in auto...	34143631
Dual specificity protein kinase CLK1	IC50	=	20.0	nM	7.7	Inhibition of CLK (unknown origin) by TR FRET assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	80.0	nM	7.1	Inhibition of DYRK2 (unknown origin) by ADP hunter plus assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	140.0	nM	6.85	Inhibition of DYRK3 (unknown origin) by TR FRET assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	250.0	nM	6.6	Inhibition of DYRK2 (unknown origin) by TR FRET assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	3000.0	nM	5.52	Inhibition of DYRK4 (unknown origin) by TR FRET assay	34143631

Literature References

PubMed	DOI	Target Context	# Activities
34143631	10.1021/acs.jmedchem.1c00024	ADMET	16
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	6
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	3
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity protein kinase CLK1	3
34143631	10.1021/acs.jmedchem.1c00024	Voltage-gated inwardly rectifying potassium channel KCNH2	3
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity tyrosine-phosphorylation-regulated kinase 2	2
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity protein kinase CLK2	2
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity protein kinase CLK4	2
34143631	10.1021/acs.jmedchem.1c00024	U-87 MG	2
34143631	10.1021/acs.jmedchem.1c00024	Cyclin-dependent kinase 9	1
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity tyrosine-phosphorylation-regulated kinase 4	1
34143631	10.1021/acs.jmedchem.1c00024	Homeodomain-interacting protein kinase 2	1

Data from ChEMBL 36 via Core Engine