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Compound Detail

CHEMBL5169649

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O=C1NC(Nc2ccc(Oc3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5169649
Phase Preclinical
Structure Type MOL
InChI Key AQUUIDMAVBHSKQ-UNOMPAQXSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.15
ALogP
6
HBA
2
HBD
81.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17N3O4
MW 399.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.48

Activity Summary

IC50 5 meas. best 6.12
EC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 6.12 6.12 760.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.04 6.04 920.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.96 5.96 1100.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 5.75 5.75 1800.0 1
HT-22
CHEMBL614316
 EC50 5.62 5.62 2400.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 760.0 nM 6.12 Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 920.0 nM 6.04 Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 1100.0 nM 5.96 Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us... 34928152
Dual specificity protein kinase CLK1 IC50 = 1800.0 nM 5.75 Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi... 34928152
HT-22 EC50 = 2400.0 nM 5.62 Neuroprotective activity against glutamate-induced cell death in mouse HT-22 cel... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 4000.0 nM 5.4 Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u... 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