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Compound Detail

CHEMBL408019

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O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408019
Phase Preclinical
Structure Type MOL
InChI Key AXWDQRXGOKDXJT-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
2.68
ALogP
4
HBA
3
HBD
90.9
PSA (Ų)
0.69
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 C16H14N4O2
MW 294.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.20

Activity Summary

IC50 7 meas. best 8.1
Kd 3 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.1 8.01 8.0 2
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 7.92 7.92 12.0 2
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 2
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Kd 7.8 7.8 16.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.21 7.21 62.0 1
Myosin light chain kinase, smooth muscle
CHEMBL2428
 Kd 6.82 6.82 150.0 1
Serine/threonine-protein kinase MARK1
CHEMBL5940
 Kd 6.68 6.68 207.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 8.0 nM 8.1 Inhibition of GSK3-beta 19035792
Glycogen synthase kinase-3 alpha IC50 = 12.0 nM 7.92 Inhibitory concentration against glycogen synthase kinase-3 alpha 12941333
Glycogen synthase kinase-3 alpha IC50 = 12.0 nM 7.92 Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was d... 12941332
Glycogen synthase kinase-3 beta IC50 = 12.0 nM 7.92 Inhibition of recombinant GSK3-beta 18324764
Unchecked IC50 = 12.0 nM 7.92 Inhibition of GSK3 17707953
Unchecked IC50 = 12.02 nM 7.92 Inhibition of GSK3 17707953
Serine/threonine-protein kinase pim-2 Kd = 16.0 nM 7.8 Binding affinity to human PIM2 19035792
Cyclin-dependent kinase 2 IC50 = 62.0 nM 7.21 Inhibitory concentration against cyclin-dependent kinase 2 12941333
Myosin light chain kinase, smooth muscle Kd = 150.0 nM 6.82 Binding affinity to human SKMLCK 19035792
Serine/threonine-protein kinase MARK1 Kd = 207.0 nM 6.68 Binding affinity to human MARK1 19035792

Literature References

PubMed DOI Target Context # Activities
19035792 10.1021/jm8011036 Unchecked 8
19035792 10.1021/jm8011036 Mitogen-activated protein kinase kinase kinase kinase 4 2
19035792 10.1021/jm8011036 Atypical kinase COQ8B, mitochondrial 2
17707953 10.1016/j.ejmech.2007.06.016 Unchecked 2
19035792 10.1021/jm8011036 Serine/threonine-protein kinase 16 2
19035792 10.1021/jm8011036 Serine/threonine-protein kinase MARK1 2
19035792 10.1021/jm8011036 Serine/threonine-protein kinase pim-2 2
19035792 10.1021/jm8011036 Myosin light chain kinase, smooth muscle 2
19035792 10.1021/jm8011036 Ribosomal protein S6 kinase alpha-4 2
19035792 10.1021/jm8011036 RAC-alpha serine/threonine-protein kinase 1
19035792 10.1021/jm8011036 Ribosomal protein S6 kinase alpha-1 1
19035792 10.1021/jm8011036 Ribosomal protein S6 kinase alpha-5 1
- 10.6019/CHEMBL3988181 Unchecked 1
19035792 10.1021/jm8011036 Protein kinase C alpha type 1
19035792 10.1021/jm8011036 RAC-gamma serine/threonine-protein kinase 1
19035792 10.1021/jm8011036 RAC-beta serine/threonine-protein kinase 1
12941333 10.1016/s0960-894x(03)00646-2 Glycogen synthase kinase-3 alpha 1
19035792 10.1021/jm8011036 Glycogen synthase kinase-3 beta 1
18324764 10.1021/jm7009765 Glycogen synthase kinase-3 beta 1
12941332 10.1016/s0960-894x(03)00645-0 Glycogen synthase kinase-3 alpha 1

Data from ChEMBL 36 via Core Engine