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Compound Detail

CHEMBL1802409

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Nc1ccc2c(-c3nc(N)ncc3I)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802409
Phase Preclinical
Structure Type MOL
InChI Key AIBYTTZDYVGOSH-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

351.1
MW (Da)
2.39
ALogP
4
HBA
3
HBD
93.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10IN5
MW 351.15
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.43

Activity Summary

IC50 9 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.1 7.1 80.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.66 6.66 220.0 1
Unchecked
CHEMBL612545
 IC50 6.29 6.29 510.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.38 5.38 4200.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.21 5.21 6200.0 1
PA-1
CHEMBL614949
 IC50 4.89 4.89 13000.0 1
DU-145
CHEMBL613508
 IC50 4.58 4.58 26000.0 1
ADMET
CHEMBL612558
 IC50 4.44 4.44 36000.0 1
PC-3
CHEMBL390
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 IC50 = 80.0 nM 7.1 Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate 21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 220.0 nM 6.66 Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat... 21623630
Unchecked IC50 = 510.0 nM 6.29 Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate 21623630
Glycogen synthase kinase-3 IC50 = 4200.0 nM 5.38 Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub... 21623630
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 6200.0 nM 5.21 Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte... 21623630
PA-1 IC50 = 13000.0 nM 4.89 Antiproliferative activity against human PA1 cells after 48 hrs by resazurin red... 21623630
DU-145 IC50 = 26000.0 nM 4.58 Antiproliferative activity against human DU145 cells after 48 hrs by resazurin r... 21623630
ADMET IC50 = 36000.0 nM 4.44 Antiproliferative activity against human primary fibroblasts after 48 hrs by res... 21623630
PC-3 IC50 = 47000.0 nM 4.33 Antiproliferative activity against human PC3 cells after 48 hrs by resazurin red... 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