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Compound Detail

CHEMBL299756

PAULLONE 2
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N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299756
Name PAULLONE 2
Phase Preclinical
Structure Type MOL
InChI Key LBVIZFWUIQSZHP-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
3.20
ALogP
2
HBA
2
HBD
68.7
PSA (Ų)
0.66
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 C17H11N3O
MW 273.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.50

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.0 8.0 10.0 3
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.62 7.62 24.0 3
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.62 7.62 24.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.62 7.62 24.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 10.0 nM 8.0 Inhibitory activity against glycogen synthase kinase-3 beta purified from insect... 14695817
Unchecked IC50 = 10.0 nM 8.0 Inhibition of GSK3 17399989
Glycogen synthase kinase-3 beta IC50 = 10.0 nM 8.0 Inhibition of GSK3-beta expressed in insect Sf9 cells 19906467
Glycogen synthase kinase-3 beta IC50 = 10.0 nM 8.0 Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as subs... -
Cyclin-dependent kinase 1 IC50 = 24.0 nM 7.62 In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-... 10425100
Cyclin-dependent kinase 1/cyclin B IC50 = 23.99 nM 7.62 Inhibitory activity against cyclin dependent kinase 1-cyclinB extracted from M p... 14695817
Cyclin-dependent kinase 1/cyclin B IC50 = 24.0 nM 7.62 Inhibition of CDK1/cyclin B expressed in M phase starfish oocyte 19906467
Cyclin-dependent kinase 1/cyclin B IC50 = 24.0 nM 7.62 Inhibition of CDK1/Cyclin B (unknown origin) in presence of gamma32P-ATP by scin... 33901899
Cyclin-dependent kinase 2/cyclin A IC50 = 24.0 nM 7.62 Inhibition of CDK2/Cyclin A (unknown origin) 33901899
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 43.95 nM 7.36 Inhibitory activity against cyclin-dependent kinase 5/p25 14695817

Literature References

PubMed DOI Target Context # Activities
10425100 10.1021/jm9900570 Cyclin-dependent kinase 1 1
10425100 10.1021/jm9900570 HCT-116 1
10425100 10.1021/jm9900570 Tumor Cell line 1
14695817 10.1021/jm0308904 Cyclin-dependent kinase 1/cyclin B 1
14695817 10.1021/jm0308904 Cyclin-dependent kinase 5/CDK5 activator 1 1
14695817 10.1021/jm0308904 Glycogen synthase kinase-3 beta 1
10633033 10.1021/jm991182e Cyclin-dependent kinase 1/cyclin B 1
17399989 10.1016/j.bmc.2007.03.048 Unchecked 1
18186603 10.1021/jm7012166 Leishmania donovani 1
18186603 10.1021/jm7012166 ADMET 1
19906467 10.1016/j.ejmech.2009.10.018 Cyclin-dependent kinase 1/cyclin B 1
19906467 10.1016/j.ejmech.2009.10.018 Glycogen synthase kinase-3 beta 1
19906467 10.1016/j.ejmech.2009.10.018 Malate dehydrogenase, mitochondrial 1
- 10.1007/s00044-007-9086-8 Glycogen synthase kinase-3 beta 1
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 1/cyclin B 1
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine