Compound Detail

CHEMBL1802395

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Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3c(Br)cccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802395
Phase	Preclinical
Structure Type	MOL
InChI Key	OUJHBERYAUVLTC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.2

MW (Da)

5.66

ALogP

HBA

HBD

67.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	5.9	5.9	1250.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	5.82	5.82	1500.0	1
PC-3 CHEMBL390	IC50	5.1	5.1	8000.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.07	5.07	8500.0	1
ADMET CHEMBL612558	IC50	4.85	4.85	14000.0	1
PA-1 CHEMBL614949	IC50	4.77	4.77	17000.0	1
DU-145 CHEMBL613508	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1250.0	nM	5.9	Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat...	21623630
Dual specificity protein kinase CLK1	IC50	=	1500.0	nM	5.82	Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21623630
PC-3	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human PC3 cells after 48 hrs by resazurin red...	21623630
Glycogen synthase kinase-3	IC50	=	8500.0	nM	5.07	Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub...	21623630
ADMET	IC50	=	14000.0	nM	4.85	Antiproliferative activity against human primary fibroblasts after 48 hrs by res...	21623630
PA-1	IC50	=	17000.0	nM	4.77	Antiproliferative activity against human PA1 cells after 48 hrs by resazurin red...	21623630
DU-145	IC50	=	18000.0	nM	4.75	Antiproliferative activity against human DU145 cells after 48 hrs by resazurin r...	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