Compound Detail

CHEMBL1802406

Enter ChEMBL ID:

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

Nc1ncc(I)c(-c2c[nH]c3ccccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802406
Phase	Preclinical
Structure Type	MOL
InChI Key	HVRWKGMEVRIHCH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

336.1

MW (Da)

2.81

ALogP

HBA

HBD

67.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H9IN4
MW	336.14
Aromatic Rings	3
Heavy Atoms	17
NP-Likeness	-0.49

Activity Summary

IC50 13 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.52	7.52	30.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	7.18	7.18	66.0	1
Unchecked CHEMBL612545	IC50	6.05	6.05	900.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.85	5.85	1400.0	1
PA-1 CHEMBL614949	IC50	5.48	5.48	3300.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.43	5.43	3700.0	1
DU-145 CHEMBL613508	IC50	5.3	5.3	5000.0	1
HT-22 CHEMBL614316	IC50	5.14	5.14	7300.0	1
SH-SY5Y CHEMBL614910	IC50	5.12	5.12	7500.0	1
ADMET CHEMBL612558	IC50	5.1	5.1	8000.0	1
IMR-32 CHEMBL614585	IC50	5.0	5.0	10000.0	1
PC-3 CHEMBL390	IC50	4.97	4.97	10600.0	1
MCF7 CHEMBL387	IC50	4.77	4.77	17000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	30.0	nM	7.52	Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	66.0	nM	7.18	Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat...	21623630
Unchecked	IC50	=	900.0	nM	6.05	Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate	21623630
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	1400.0	nM	5.85	Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte...	21623630
PA-1	IC50	=	3300.0	nM	5.48	Antiproliferative activity against human PA1 cells after 48 hrs by resazurin red...	21623630
Glycogen synthase kinase-3	IC50	=	3700.0	nM	5.43	Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub...	21623630
DU-145	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human DU145 cells after 48 hrs by resazurin r...	21623630
HT-22	IC50	=	7300.0	nM	5.14	Antiproliferative activity against mouse HT22 cells by MTS reduction assay	21623630
SH-SY5Y	IC50	=	7500.0	nM	5.12	Antiproliferative activity against human SH-SY5Y cells by MTS reduction assay	21623630
ADMET	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human primary fibroblasts after 48 hrs by res...	21623630
IMR-32	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human IMR32 cells by MTS reduction assay	21623630
PC-3	IC50	=	10600.0	nM	4.97	Antiproliferative activity against human PC3 cells after 48 hrs by resazurin red...	21623630
MCF7	IC50	=	17000.0	nM	4.77	Antiproliferative activity against human MCF7 cells after 48 hrs by resazurin re...	21623630

Literature References

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