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Compound Detail

CHEMBL5191942

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O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191942
Phase Preclinical
Structure Type MOL
InChI Key GXOIDNQUVCIRHX-WQLSENKSSA-N
12
Targets
12
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
2.04
ALogP
5
HBA
4
HBD
94.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O3
MW 295.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.13

Activity Summary

IC50 11 meas. best 6.89
EC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 6.89 6.89 130.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.82 6.82 150.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 6.68 6.68 210.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.57 6.57 270.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.5 6.5 320.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.08 6.08 840.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.92 5.92 1200.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 5.92 5.92 1200.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 5.82 5.82 1500.0 1
Casein kinase 2
CHEMBL3832943
 IC50 5.82 5.82 1500.0 1
Dual specificity protein kinase CLK3
CHEMBL1075282
 IC50 5.64 5.64 2300.0 1
HT-22
CHEMBL614316
 EC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 130.0 nM 6.89 Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 150.0 nM 6.82 Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u... 34928152
Dual specificity protein kinase CLK1 IC50 = 210.0 nM 6.68 Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 270.0 nM 6.57 Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 320.0 nM 6.5 Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u... 34928152
Serine/threonine-protein kinase pim-1 IC50 = 840.0 nM 6.08 Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone... 34928152
Glycogen synthase kinase-3 IC50 = 1200.0 nM 5.92 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 1200.0 nM 5.92 Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us... 34928152
Dual specificity protein kinase CLK2 IC50 = 1500.0 nM 5.82 Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi... 34928152
Casein kinase 2 IC50 = 1500.0 nM 5.82 Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba... 34928152
Dual specificity protein kinase CLK3 IC50 = 2300.0 nM 5.64 Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi... 34928152
HT-22 EC50 = 3300.0 nM 5.48 Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel... 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 HT-22 1
34928152 10.1021/acs.jmedchem.1c01141 Cannabinoid receptor 1 1
34928152 10.1021/acs.jmedchem.1c01141 ADMET 1

Data from ChEMBL 36 via Core Engine