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Compound Detail

CHEMBL1802390

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CC(=O)Nc1ccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802390
Phase Preclinical
Structure Type MOL
InChI Key OLFHWLBNRYMRHP-UHFFFAOYSA-N
8
Targets
8
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 -0.73

Activity Summary

IC50 8 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.28 6.28 530.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.8 5.8 1600.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 5.51 5.51 3100.0 1
Unchecked
CHEMBL612545
 IC50 5.09 5.09 8100.0 1
PA-1
CHEMBL614949
 IC50 4.92 4.92 12000.0 1
PC-3
CHEMBL390
 IC50 4.85 4.85 14000.0 1
DU-145
CHEMBL613508
 IC50 4.7 4.7 20000.0 1
ADMET
CHEMBL612558
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 IC50 = 530.0 nM 6.28 Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate 21623630
Glycogen synthase kinase-3 IC50 = 1600.0 nM 5.8 Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub... 21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 3100.0 nM 5.51 Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat... 21623630
Unchecked IC50 = 8100.0 nM 5.09 Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate 21623630
PA-1 IC50 = 12000.0 nM 4.92 Antiproliferative activity against human PA1 cells after 48 hrs by resazurin red... 21623630
PC-3 IC50 = 14000.0 nM 4.85 Antiproliferative activity against human PC3 cells after 48 hrs by resazurin red... 21623630
DU-145 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human DU145 cells after 48 hrs by resazurin r... 21623630
ADMET IC50 = 24000.0 nM 4.62 Antiproliferative activity against human primary fibroblasts after 48 hrs by res... 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