Compound Detail

CHEMBL1802963

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802963
Phase	Preclinical
Structure Type	MOL
InChI Key	VHKRTWNLRWRPSB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

289.1

MW (Da)

2.97

ALogP

HBA

HBD

67.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.19	7.19	65.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	7.17	7.17	68.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.1	7.1	79.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.51	5.51	3100.0	1
Unchecked CHEMBL612545	IC50	5.38	5.38	4200.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	4.65	4.65	22450.0	1
IMR-32 CHEMBL614585	IC50	4.6	4.6	25000.0	1
Mycolicibacterium smegmatis CHEMBL613088	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	65.0	nM	7.19	Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	68.0	nM	7.17	Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat...	21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	79.0	nM	7.1	Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in bacul...	28408219
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	3100.0	nM	5.51	Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte...	21623630
Unchecked	IC50	=	4200.0	nM	5.38	Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate	21623630
Glycogen synthase kinase-3 beta	IC50	=	22450.0	nM	4.65	Inhibition of full-length recombinant human His-tagged GSK3B recombinant in bacu...	28408219
IMR-32	IC50	=	25000.0	nM	4.6	Antiproliferative activity against human IMR32 cells by MTS reduction assay	21623630
Mycolicibacterium smegmatis	IC50	=	26000.0	nM	4.58	Antibiofilm activity against Mycobacterium smegmatis mc2 155 ATCC 700084 assesse...	33479607

PubMed	DOI	Target Context	# Activities
21623630	10.1021/jm200464w	Unchecked	7
33479607	10.1039/c9md00466a	Mycolicibacterium smegmatis	2
21623630	10.1021/jm200464w	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
28408219	10.1016/j.bmcl.2017.03.037	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
28408219	10.1016/j.bmcl.2017.03.037	Glycogen synthase kinase-3 beta	1
28408219	10.1016/j.bmcl.2017.03.037	Nuclear factor of activated T-cells, cytoplasmic 1	1
21623630	10.1021/jm200464w	DU-145	1
21623630	10.1021/jm200464w	Cyclin-dependent kinase 5/CDK5 activator 1	1
21623630	10.1021/jm200464w	Glycogen synthase kinase-3	1
21623630	10.1021/jm200464w	Dual specificity protein kinase CLK1	1
21623630	10.1021/jm200464w	PC-3	1
21623630	10.1021/jm200464w	ADMET	1
21623630	10.1021/jm200464w	HT-22	1
21623630	10.1021/jm200464w	SH-SY5Y	1
21623630	10.1021/jm200464w	IMR-32	1
21623630	10.1021/jm200464w	MCF7	1
21623630	10.1021/jm200464w	PA-1	1

Data from ChEMBL 36 via Core Engine