Compound Detail

CHEMBL1802397

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COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802397
Phase	Preclinical
Structure Type	MOL
InChI Key	VSHYUOKXZPCJBR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.3

MW (Da)

4.65

ALogP

HBA

HBD

76.8

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.92	5.92	1200.0	1
Unchecked CHEMBL612545	IC50	5.66	5.66	2200.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	5.6	5.6	2500.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	5.25	5.25	5650.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.12	5.12	7600.0	1
HT-22 CHEMBL614316	IC50	4.75	4.75	18000.0	1
IMR-32 CHEMBL614585	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3	IC50	=	1200.0	nM	5.92	Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub...	21623630
Unchecked	IC50	=	2200.0	nM	5.66	Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate	21623630
Dual specificity protein kinase CLK1	IC50	=	2500.0	nM	5.6	Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	5650.0	nM	5.25	Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat...	21623630
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	7600.0	nM	5.12	Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte...	21623630
HT-22	IC50	=	18000.0	nM	4.75	Antiproliferative activity against mouse HT22 cells by MTS reduction assay	21623630
IMR-32	IC50	=	20000.0	nM	4.7	Antiproliferative activity against human IMR32 cells by MTS reduction assay	21623630

PubMed	DOI	Target Context	# Activities
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	PC-3	1
21623630	10.1021/jm200464w	DU-145	1

Data from ChEMBL 36 via Core Engine