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Compound Detail

CHEMBL430574

PAULLONE
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O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430574
Name PAULLONE
Phase Preclinical
Structure Type MOL
InChI Key VGMDAWVZNAXVDG-UHFFFAOYSA-N
12
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
3.33
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2O
MW 248.29
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.08

Activity Summary

IC50 22 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.4 6.955 4.0 4
Glycogen synthase kinase-3 beta
CHEMBL3669
 IC50 6.21 6.21 620.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.09 6.09 810.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.41 1100.0 3
MCF7
CHEMBL387
 IC50 5.92 5.92 1200.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.57 5.57 2700.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.38 5.19 4200.0 2
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.16 5.16 7000.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 5.16 5.16 6998.4 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.16 5.16 7000.0 1
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 5.1 4.7 8000.0 2
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.0 4.58 10000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 4.0 nM 8.4 Competitive inhibition of glycogen synthase kinase-3 beta (unknown origin) using... 26562543
Glycogen synthase kinase-3 beta IC50 = 100.0 nM 7.0 Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to b... 20138512
Glycogen synthase kinase-3 beta IC50 = 619.44 nM 6.21 Inhibitory activity against glycogen synthase kinase-3 beta purified from insect... 14695817
Glycogen synthase kinase-3 beta IC50 = 620.0 nM 6.21 Inhibition of GSK3-beta expressed in insect Sf9 cells 19906467
Glycogen synthase kinase-3 beta IC50 = 620.0 nM 6.21 Inhibition of recombinant recombinant rat GSK3beta using GS-1 peptide as substra... 33901899
CDK9/cyclin T1 IC50 = 810.0 nM 6.09 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed... 20621478
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of porcine brain GSK3 assessed as incorporation of [gamma-33P]-ATP in... 20621478
MCF7 IC50 = 1200.0 nM 5.92 Growth inhibition of human MCF7 cells by MTT assay 28803677
Cyclin-dependent kinase 2/cyclin A IC50 = 2700.0 nM 5.57 Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamm... 20621478
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of M-phase starfish oocytes CDK1/cyclin B assessed as incorporation o... 20621478
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 4200.0 nM 5.38 Inhibition of human recombinant CDK5/p25 assessed as incorporation of [gamma-33P... 20621478
Cyclin-dependent kinase 1 IC50 = 7000.0 nM 5.16 In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-... 10425100
Cyclin-dependent kinase 1/cyclin B1 IC50 = 7000.0 nM 5.16 Inhibition of CDK1/cyclin B 20621478
Cyclin-dependent kinase 1/cyclin B IC50 = 7000.0 nM 5.16 Inhibition of CDK1/cyclin B expressed in M phase starfish oocyte 19906467
Cyclin-dependent kinase 1/cyclin B IC50 = 6998.42 nM 5.16 Inhibitory activity against cyclin dependent kinase 1-cyclinB extracted from M p... 14695817
NAD-dependent protein deacetylase sirtuin-1 IC50 = 8000.0 nM 5.1 Inhibition of human SIRT1 by radioactive deacetylase assay 17149860
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 10092.53 nM 5.0 Inhibitory activity against cyclin-dependent kinase 5/p25 14695817
NAD-dependent protein deacetylase sirtuin-2 IC50 = 10000.0 nM 5.0 Inhibition of human recombinant SIRT2 by radioactive deacetylase assay 17149860
Unchecked IC50 = 18000.0 nM 4.75 Inhibition of recombinant Plasmodium falciparum GSK3 using GS-1 peptide as subst... 33901899
NAD-dependent protein deacetylase sirtuin-2 IC50 = 42800.0 nM 4.37 Inhibition of human recombinant SIRT2 17149860

Literature References

PubMed DOI Target Context # Activities
17149860 10.1021/jm060118b NAD-dependent protein deacetylase sirtuin-2 4
8411007 10.1021/jm00072a010 Unchecked 4
8411007 10.1021/jm00072a010 GABA-A receptor; anion channel 4
17149860 10.1021/jm060118b NAD-dependent protein deacetylase sirtuin-1 3
8411007 10.1021/jm00072a010 Opioid receptor 2
20621478 10.1016/j.bmcl.2010.06.024 Unchecked 2
8411007 10.1021/jm00072a010 Adrenergic receptor alpha 2
8411007 10.1021/jm00072a010 Translocator protein 1
14695817 10.1021/jm0308904 Glycogen synthase kinase-3 beta 1
8411007 10.1021/jm00072a010 Glutamate NMDA receptor 1
10425100 10.1021/jm9900570 Cyclin-dependent kinase 1 1
8411007 10.1021/jm00072a010 Serotonin 1 (5-HT1) receptor 1
8411007 10.1021/jm00072a010 Gastrin/cholecystokinin type B receptor 1
8411007 10.1021/jm00072a010 Adrenergic receptor beta 1
14695817 10.1021/jm0308904 Cyclin-dependent kinase 5/CDK5 activator 1 1
8411007 10.1021/jm00072a010 Cannabinoid receptor 1 1
10633033 10.1021/jm991182e Cyclin-dependent kinase 1/cyclin B 1
14695817 10.1021/jm0308904 Cyclin-dependent kinase 1/cyclin B 1
10425100 10.1021/jm9900570 Tumor Cell line 1
33901899 10.1016/j.ejmech.2021.113445 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine