Compound Detail

CHEMBL5088687

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Cc1nc(NCc2ncccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5088687
Phase	Preclinical
Structure Type	MOL
InChI Key	MGEGGAFJSKMJJD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.4

MW (Da)

3.06

ALogP

HBA

HBD

105.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	8.3	7.9733	5.0	3
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	8.15	8.15	7.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.7	7.7	20.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.7	7.61	20.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	7.52	7.52	30.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	5.0	nM	8.3	Inhibition of DYRK1A (unknown origin) by TR FRET assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	7.0	nM	8.15	Inhibition of DYRK1B (unknown origin) by TR FRET assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	8.0	nM	8.1	Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hun...	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	20.0	nM	7.7	Inhibition of DYRK2 (unknown origin) by TR FRET assay	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 1A	IC50	=	30.0	nM	7.52	Inhibition of DYRK1A expressed in human U2OS cells assessed as reduction in auto...	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	30.0	nM	7.52	Inhibition of DYRK2 (unknown origin) by ADP hunter plus assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	30.0	nM	7.52	Inhibition of DYRK3 (unknown origin) by TR FRET assay	34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	1600.0	nM	5.8	Inhibition of DYRK4 (unknown origin) by TR FRET assay	34143631

PubMed	DOI	Target Context	# Activities
34143631	10.1021/acs.jmedchem.1c00024	ADMET	4
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	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 tyrosine-phosphorylation-regulated kinase 1B	1
34143631	10.1021/acs.jmedchem.1c00024	Cyclin-dependent kinase 9	1
34143631	10.1021/acs.jmedchem.1c00024	Dual specificity protein kinase CLK1	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

Data from ChEMBL 36 via Core Engine