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Compound Detail

CHEMBL362588

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O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362588
Phase Preclinical
Structure Type MOL
InChI Key HHSIUHRARDLCPM-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
3.28
ALogP
6
HBA
1
HBD
92.0
PSA (Ų)
0.43
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 C28H26N6O3
MW 494.56
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.96

Activity Summary

IC50 9 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.8 8.7667 1.6 3
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 8.7 8.7 2.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 6.25 6.25 560.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 5.51 5.51 3100.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 5.37 5.37 4300.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.32 5.32 4800.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 1.6 nM 8.8 Inhibitory concentration to inhibit Ser396 phosphorylation of tau, a natural sub... 15686883
Glycogen synthase kinase-3 beta IC50 = 1.6 nM 8.8 Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 p... 15267232
Glycogen synthase kinase-3 IC50 = 2.0 nM 8.7 Inhibitory concentration against the Glycogen synthase kinase-3 15686883
Glycogen synthase kinase-3 beta IC50 = 2.0 nM 8.7 Inhibition of human Glycogen synthase kinase-3 beta 15267232
Protein kinase C beta type IC50 = 560.0 nM 6.25 Inhibition of human Protein kinase C beta 2 15267232
TGF-beta receptor type-2 IC50 = 3100.0 nM 5.51 Inhibition of human TGF-beta type II receptor 15267232
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 4300.0 nM 5.37 Inhibition of human PDK-1 15267232
Cyclin-dependent kinase 4 IC50 = 4800.0 nM 5.32 Inhibition of human Cyclin-dependent kinase 4 15267232
Cyclin-dependent kinase 2 IC50 = 5400.0 nM 5.27 Inhibition of human Cyclin-dependent kinase 2 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 1
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
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

Data from ChEMBL 36 via Core Engine