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

CHEMBL4091320

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
COCCn1cc(-c2ccncc2)c2ccncc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091320
Phase Preclinical
Structure Type MOL
InChI Key OVRGOPVESVCREL-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.74
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N3O
MW 253.31
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.12

Activity Summary

IC50 4 meas. best 8.0
EC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.0 7.285 10.0 2
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.52 5.025 3000.0 2
Nuclear factor of activated T-cells, cytoplasmic 1
CHEMBL3876
 EC50 5.16 5.16 6900.0 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 = 10.0 nM 8.0 Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in bacul... 28408219
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 272.0 nM 6.57 Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues)... 32077280
Glycogen synthase kinase-3 beta IC50 = 3000.0 nM 5.52 Inhibition of full-length recombinant human His-tagged GSK3B recombinant in bacu... 28408219
Nuclear factor of activated T-cells, cytoplasmic 1 EC50 = 6900.0 nM 5.16 Induction of nuclear translocation of human GFP-tagged NFATc1 expressed in virus... 28408219
Glycogen synthase kinase-3 beta IC50 = 29600.0 nM 4.53 Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expr... 32077280

Literature References

PubMed DOI Target Context # Activities
32077280 10.1021/acs.jmedchem.9b01624 ADMET 3
28408219 10.1016/j.bmcl.2017.03.037 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
28408219 10.1016/j.bmcl.2017.03.037 Nuclear factor of activated T-cells, cytoplasmic 1 1
28408219 10.1016/j.bmcl.2017.03.037 Glycogen synthase kinase-3 beta 1
32077280 10.1021/acs.jmedchem.9b01624 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
32077280 10.1021/acs.jmedchem.9b01624 Glycogen synthase kinase-3 beta 1
32077280 10.1021/acs.jmedchem.9b01624 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine