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

CHEMBL362814

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
CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362814
Phase Preclinical
Structure Type MOL
InChI Key BMXGRFBSHSEZOP-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
2.35
ALogP
6
HBA
1
HBD
92.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N6O3
MW 454.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 9 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 8.8 8.8 1.6 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.8 8.36 1.6 4
Protein kinase C beta type
CHEMBL3045
 IC50 6.0 6.0 1000.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.82 5.82 1500.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.68 5.68 2100.0 1
CaM kinase II
CHEMBL2097164
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 1.6 nM 8.8 Inhibitory concentration against the Glycogen synthase kinase-3 15686883
Glycogen synthase kinase-3 beta IC50 = 1.6 nM 8.8 Inhibition of human Glycogen synthase kinase-3 beta 15267232
Glycogen synthase kinase-3 beta IC50 = 1.6 nM 8.8 Inhibition of human GSK3-beta 18929433
Glycogen synthase kinase-3 beta IC50 = 12.0 nM 7.92 Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural sub... 15686883
Glycogen synthase kinase-3 beta IC50 = 12.0 nM 7.92 Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 p... 15267232
Protein kinase C beta type IC50 = 1000.0 nM 6.0 Inhibition of human Protein kinase C beta 2 15267232
Cyclin-dependent kinase 4 IC50 = 1500.0 nM 5.82 Inhibition of human Cyclin-dependent kinase 4 15267232
Cyclin-dependent kinase 2 IC50 = 2100.0 nM 5.68 Inhibition of human Cyclin-dependent kinase 2 15267232
CaM kinase II IC50 = 2500.0 nM 5.6 Inhibition of human Calcium/calmodulin-dependent protein kinase type II 15267232

Literature References

PubMed DOI Target Context # Activities
15686883 10.1016/j.bmcl.2004.12.063 Unchecked 3
15267232 10.1021/jm049768a Rattus norvegicus 3
15267232 10.1021/jm049768a Glycogen synthase kinase-3 beta 2
15686883 10.1016/j.bmcl.2004.12.063 Glycogen synthase kinase-3 beta 1
15267232 10.1021/jm049768a cAMP-dependent protein kinase catalytic subunit beta 1
15267232 10.1021/jm049768a CaM kinase II 1
15267232 10.1021/jm049768a Mitogen-activated protein kinase kinase kinase 20 1
15267232 10.1021/jm049768a MAP kinase p38 1
15686883 10.1016/j.bmcl.2004.12.063 Glycogen synthase kinase-3 1
15267232 10.1021/jm049768a Cyclin-dependent kinase 4 1
15267232 10.1021/jm049768a Cyclin-dependent kinase 2 1
15267232 10.1021/jm049768a Protein kinase C beta type 1
15267232 10.1021/jm049768a RAC-alpha serine/threonine-protein kinase 1
15267232 10.1021/jm049768a [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
15267232 10.1021/jm049768a Vascular endothelial growth factor receptor 2 1
15267232 10.1021/jm049768a TGF-beta receptor type-2 1
18929433 10.1016/j.ejmech.2008.08.012 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine