Compound Detail

CHEMBL1802966

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Nc1ncc(I)c(-c2c[nH]c3cc(Br)ccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802966
Phase	Preclinical
Structure Type	MOL
InChI Key	JMIZTNPQJJRDDG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.0

MW (Da)

3.57

ALogP

HBA

HBD

67.6

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.5	7.5	32.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	7.47	7.47	34.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.17	6.17	680.0	1
Unchecked CHEMBL612545	IC50	6.16	6.16	700.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.96	5.96	1100.0	1
PC-3 CHEMBL390	IC50	5.54	5.54	2900.0	1
SH-SY5Y CHEMBL614910	IC50	5.5	5.5	3200.0	1
ADMET CHEMBL612558	IC50	5.46	5.46	3500.0	1
IMR-32 CHEMBL614585	IC50	5.42	5.42	3800.0	1
HT-22 CHEMBL614316	IC50	5.29	5.29	5100.0	1
MCF7 CHEMBL387	IC50	5.28	5.28	5200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	32.0	nM	7.5	Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	34.0	nM	7.47	Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat...	21623630
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	680.0	nM	6.17	Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte...	21623630
Unchecked	IC50	=	700.0	nM	6.16	Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate	21623630
Glycogen synthase kinase-3	IC50	=	1100.0	nM	5.96	Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub...	21623630
PC-3	IC50	=	2900.0	nM	5.54	Antiproliferative activity against human PC3 cells after 48 hrs by resazurin red...	21623630
SH-SY5Y	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human SH-SY5Y cells by MTS reduction assay	21623630
ADMET	IC50	=	3500.0	nM	5.46	Antiproliferative activity against human primary fibroblasts after 48 hrs by res...	21623630
IMR-32	IC50	=	3800.0	nM	5.42	Antiproliferative activity against human IMR32 cells by MTS reduction assay	21623630
HT-22	IC50	=	5100.0	nM	5.29	Antiproliferative activity against mouse HT22 cells by MTS reduction assay	21623630
MCF7	IC50	=	5200.0	nM	5.28	Antiproliferative activity against human MCF7 cells after 48 hrs by resazurin re...	21623630

PubMed	DOI	Target Context	# Activities
21623630	10.1021/jm200464w	Unchecked	7
21623630	10.1021/jm200464w	PC-3	1
21623630	10.1021/jm200464w	PA-1	1
21623630	10.1021/jm200464w	MCF7	1
21623630	10.1021/jm200464w	IMR-32	1
21623630	10.1021/jm200464w	SH-SY5Y	1
21623630	10.1021/jm200464w	HT-22	1
21623630	10.1021/jm200464w	ADMET	1
21623630	10.1021/jm200464w	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
21623630	10.1021/jm200464w	Dual specificity protein kinase CLK1	1
21623630	10.1021/jm200464w	Glycogen synthase kinase-3	1
21623630	10.1021/jm200464w	Cyclin-dependent kinase 5/CDK5 activator 1	1
21623630	10.1021/jm200464w	DU-145	1

Data from ChEMBL 36 via Core Engine