Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1802391

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802391
Phase Preclinical
Structure Type MOL
InChI Key OMYNTAVJGIMZEG-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

422.3
MW (Da)
4.60
ALogP
4
HBA
3
HBD
96.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16BrN5O
MW 422.29
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

IC50 10 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.06 7.06 87.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.72 6.72 190.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.66 5.66 2200.0 1
PA-1
CHEMBL614949
 IC50 5.52 5.52 3000.0 1
PC-3
CHEMBL390
 IC50 5.3 5.3 5000.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.12 5.12 7500.0 1
ADMET
CHEMBL612558
 IC50 5.1 5.1 8000.0 1
DU-145
CHEMBL613508
 IC50 4.89 4.89 13000.0 1
IMR-32
CHEMBL614585
 IC50 4.6 4.6 25000.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 IC50 = 87.0 nM 7.06 Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate 21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 190.0 nM 6.72 Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat... 21623630
Glycogen synthase kinase-3 IC50 = 2200.0 nM 5.66 Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub... 21623630
PA-1 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human PA1 cells after 48 hrs by resazurin red... 21623630
PC-3 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human PC3 cells after 48 hrs by resazurin red... 21623630
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 7500.0 nM 5.12 Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte... 21623630
ADMET IC50 = 8000.0 nM 5.1 Antiproliferative activity against human primary fibroblasts after 48 hrs by res... 21623630
DU-145 IC50 = 13000.0 nM 4.89 Antiproliferative activity against human DU145 cells after 48 hrs by resazurin r... 21623630
IMR-32 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human IMR32 cells by MTS reduction assay 21623630
SH-SY5Y IC50 = 25000.0 nM 4.6 Antiproliferative activity against human SH-SY5Y 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