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

CHEMBL5206744

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
O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206744
Phase Preclinical
Structure Type MOL
InChI Key QCTMVDQWYGRUJK-XFFZJAGNSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
1.75
ALogP
6
HBA
2
HBD
84.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N4O3
MW 308.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.61

Activity Summary

IC50 11 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.48 7.48 33.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.36 7.36 44.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.28 7.28 53.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 7.14 7.14 72.0 1
Casein kinase 2
CHEMBL3832943
 IC50 6.89 6.89 130.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.7 6.7 200.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 6.66 6.66 220.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 6.51 6.51 310.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.32 6.32 480.0 1
Dual specificity protein kinase CLK3
CHEMBL1075282
 IC50 6.29 6.29 510.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 33.0 nM 7.48 Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 44.0 nM 7.36 Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u... 34928152
Dual specificity protein kinase CLK4 IC50 = 53.0 nM 7.28 Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi... 34928152
Dual specificity protein kinase CLK1 IC50 = 72.0 nM 7.14 Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi... 34928152
Casein kinase 2 IC50 = 130.0 nM 6.89 Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 200.0 nM 6.7 Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u... 34928152
Dual specificity protein kinase CLK2 IC50 = 220.0 nM 6.66 Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 310.0 nM 6.51 Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us... 34928152
Serine/threonine-protein kinase pim-1 IC50 = 480.0 nM 6.32 Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone... 34928152
Dual specificity protein kinase CLK3 IC50 = 510.0 nM 6.29 Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi... 34928152
Glycogen synthase kinase-3 IC50 = 1700.0 nM 5.77 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as... 34928152

Literature References

PubMed DOI Target Context # Activities
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
34928152 10.1021/acs.jmedchem.1c01141 Unchecked 2
34928152 10.1021/acs.jmedchem.1c01141 Glycogen synthase kinase-3 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK4 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK3 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK1 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK2 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
34928152 10.1021/acs.jmedchem.1c01141 Serine/threonine-protein kinase pim-1 1
34928152 10.1021/acs.jmedchem.1c01141 Casein kinase 2 1
34928152 10.1021/acs.jmedchem.1c01141 ADMET 1
34928152 10.1021/acs.jmedchem.1c01141 HT-22 1
34928152 10.1021/acs.jmedchem.1c01141 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine