Compound Detail

CHEMBL1802404

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Nc1ncc(I)c(-c2c[nH]c3cc([N+](=O)[O-])ccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1802404
Phase	Preclinical
Structure Type	MOL
InChI Key	YBRPAXPNKCZYHM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

381.1

MW (Da)

2.72

ALogP

HBA

HBD

110.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H8IN5O2
MW	381.13
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-0.95

Activity Summary

IC50 12 meas. best 7.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.17	7.17	67.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	7.02	7.02	95.0	1
Unchecked CHEMBL612545	IC50	6.0	6.0	1000.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.8	5.8	1600.0	1
PA-1 CHEMBL614949	IC50	5.7	5.7	2000.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.58	5.58	2600.0	1
DU-145 CHEMBL613508	IC50	5.2	5.2	6300.0	1
IMR-32 CHEMBL614585	IC50	5.0	5.0	10000.0	1
PC-3 CHEMBL390	IC50	4.96	4.96	11000.0	1
SH-SY5Y CHEMBL614910	IC50	4.92	4.92	12000.0	1
ADMET CHEMBL612558	IC50	4.89	4.89	13000.0	1
HT-22 CHEMBL614316	IC50	4.75	4.75	18000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	67.0	nM	7.17	Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	95.0	nM	7.02	Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat...	21623630
Unchecked	IC50	=	1000.0	nM	6.0	Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate	21623630
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	1600.0	nM	5.8	Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte...	21623630
PA-1	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human PA1 cells after 48 hrs by resazurin red...	21623630
Glycogen synthase kinase-3	IC50	=	2600.0	nM	5.58	Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub...	21623630
DU-145	IC50	=	6300.0	nM	5.2	Antiproliferative activity against human DU145 cells after 48 hrs by resazurin r...	21623630
IMR-32	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human IMR32 cells by MTS reduction assay	21623630
PC-3	IC50	=	11000.0	nM	4.96	Antiproliferative activity against human PC3 cells after 48 hrs by resazurin red...	21623630
SH-SY5Y	IC50	=	12000.0	nM	4.92	Antiproliferative activity against human SH-SY5Y cells by MTS reduction assay	21623630
ADMET	IC50	=	13000.0	nM	4.89	Antiproliferative activity against human primary fibroblasts after 48 hrs by res...	21623630
HT-22	IC50	=	18000.0	nM	4.75	Antiproliferative activity against mouse HT22 cells by MTS reduction assay	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