Compound Detail

CHEMBL1802965

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Nc1ncc(I)c(-c2c[nH]c3ccc(Br)cc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802965
Phase	Preclinical
Structure Type	MOL
InChI Key	RPOUFRITOYFTAD-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 8 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.75	6.75	180.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	6.48	6.48	330.0	1
Unchecked CHEMBL612545	IC50	6.11	6.11	770.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.75	5.75	1800.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.68	5.68	2100.0	1
HT-22 CHEMBL614316	IC50	5.1	5.1	8000.0	1
IMR-32 CHEMBL614585	IC50	4.89	4.89	13000.0	1
SH-SY5Y CHEMBL614910	IC50	4.64	4.64	23000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	180.0	nM	6.75	Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	330.0	nM	6.48	Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat...	21623630
Unchecked	IC50	=	770.0	nM	6.11	Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate	21623630
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	1800.0	nM	5.75	Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte...	21623630
Glycogen synthase kinase-3	IC50	=	2100.0	nM	5.68	Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub...	21623630
HT-22	IC50	=	8000.0	nM	5.1	Antiproliferative activity against mouse HT22 cells by MTS reduction assay	21623630
IMR-32	IC50	=	13000.0	nM	4.89	Antiproliferative activity against human IMR32 cells by MTS reduction assay	21623630
SH-SY5Y	IC50	=	23000.0	nM	4.64	Antiproliferative activity against human SH-SY5Y cells by MTS reduction assay	21623630

PubMed	DOI	Target Context	# Activities
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	Unchecked	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