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Compound Detail

CHEMBL3185434

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COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3185434
Phase Preclinical
Structure Type MOL
InChI Key VVZNWYXIOADGSW-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.56
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.59
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 C16H14N2O4
MW 298.30
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.52

Activity Summary

IC50 7 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.95 5.61 1132.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.9 5.7 1248.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 5.76 5.76 1721.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 5.22 5.22 6084.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.13 5.13 7488.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 1132.0 nM 5.95 Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKt... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1248.0 nM 5.9 Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKt... 36876904
Dual specificity protein kinase CLK1 IC50 = 1721.0 nM 5.76 Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin ... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 3140.0 nM 5.5 Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 5324.0 nM 5.27 Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f... 36876904
Dual specificity protein kinase CLK4 IC50 = 6084.0 nM 5.22 Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for... 36876904
Glycogen synthase kinase-3 beta IC50 = 7488.0 nM 5.13 Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubate... 36876904

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5058564 U2OS 9
- 10.6019/CHEMBL5303304 U2OS 5
36876904 10.1021/acs.jmedchem.2c02068 Unchecked 4
- 10.6019/CHEMBL5058564 Fibroblast 3
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK1 2
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
- 10.6019/CHEMBL5303304 Fibroblast 2
- 10.6019/CHEMBL5303304 HEK-293T 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5060014 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5060014 Peregrin 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine