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Compound Detail

CHEMBL1164526

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CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5C3=O)C(=O)N4)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164526
Phase Preclinical
Structure Type MOL
InChI Key SWMNOMITIIACRY-IZHYLOQSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
3.66
ALogP
6
HBA
3
HBD
93.8
PSA (Ų)
0.50
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 C28H25N5O3
MW 479.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.0 7.0 100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 100.0 nM 7.0 Inhibition of GSK3-beta assessed as inhibition of [33Pi] incorporation after 80 ... 20488718
NON-PROTEIN TARGET IC50 = 540.0 nM 6.27 Antiproliferative activity against human LXFL 529L cells after 3 days by sulforh... 20488718

Literature References

PubMed DOI Target Context # Activities
20488718 10.1016/j.bmc.2010.04.066 Glycogen synthase kinase-3 beta 3
20488718 10.1016/j.bmc.2010.04.066 Cyclin-dependent kinase 2/cyclin E1 2
20488718 10.1016/j.bmc.2010.04.066 Receptor-type tyrosine-protein kinase FLT3 2
20488718 10.1016/j.bmc.2010.04.066 Tyrosine-protein kinase Fgr 2
20488718 10.1016/j.bmc.2010.04.066 Fibroblast growth factor receptor 1 2
20488718 10.1016/j.bmc.2010.04.066 Focal adhesion kinase 1 2
20488718 10.1016/j.bmc.2010.04.066 Receptor tyrosine-protein kinase erbB-2 2
20488718 10.1016/j.bmc.2010.04.066 Epidermal growth factor receptor 2
20488718 10.1016/j.bmc.2010.04.066 Serine/threonine-protein kinase Chk2 2
20488718 10.1016/j.bmc.2010.04.066 Serine/threonine-protein kinase Chk1 2
20488718 10.1016/j.bmc.2010.04.066 Cyclin-dependent kinase 5/CDK5 activator 1 2
20488718 10.1016/j.bmc.2010.04.066 Cyclin-dependent kinase 4/cyclin D1 2
20488718 10.1016/j.bmc.2010.04.066 Vascular endothelial growth factor receptor 3 2
20488718 10.1016/j.bmc.2010.04.066 Cyclin-dependent kinase 2/cyclin A 2
20488718 10.1016/j.bmc.2010.04.066 Cyclin-dependent kinase 1/cyclin B1 2
20488718 10.1016/j.bmc.2010.04.066 Serine/threonine-protein kinase B-raf 2
20488718 10.1016/j.bmc.2010.04.066 Aurora kinase C 2
20488718 10.1016/j.bmc.2010.04.066 Aurora kinase B 2
20488718 10.1016/j.bmc.2010.04.066 Aurora kinase A 2
20488718 10.1016/j.bmc.2010.04.066 Tyrosine-protein kinase ABL1 2

Data from ChEMBL 36 via Core Engine