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Compound Detail

CHEMBL99779

PAULLONE
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O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99779
Name PAULLONE
Phase Preclinical
Structure Type MOL
InChI Key HMNQLGPAVMICRU-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

417.3
MW (Da)
5.69
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17BrN2O
MW 417.31
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.64

Activity Summary

IC50 9 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malate dehydrogenase, mitochondrial
CHEMBL5917
 IC50 5.62 5.62 2400.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.0 5.0 10000.0 3
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 4.46 4.46 34994.5 3
Cyclin-dependent kinase 1
CHEMBL308
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malate dehydrogenase, mitochondrial IC50 = 2400.0 nM 5.62 Inhibition of mitochondrial malate dehydrogenase by spectrophotometry 19906467
Glycogen synthase kinase-3 beta IC50 = 10000.0 nM 5.0 Inhibitory activity against glycogen synthase kinase-3 beta purified from insect... 14695817
Glycogen synthase kinase-3 beta IC50 = 10000.0 nM 5.0 Inhibition of GSK3-beta expressed in insect Sf9 cells 19906467
Glycogen synthase kinase-3 beta IC50 = 10000.0 nM 5.0 Inhibition of GSK3-beta 19906467
Cyclin-dependent kinase 1 IC50 = 35000.0 nM 4.46 In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-... 10425100
Cyclin-dependent kinase 1/cyclin B IC50 = 34994.52 nM 4.46 Inhibitory activity against cyclin dependent kinase 1-cyclinB extracted from M p... 14695817
Cyclin-dependent kinase 1/cyclin B IC50 = 35000.0 nM 4.46 Inhibition of CDK1/cyclin B expressed in M phase starfish oocyte 19906467
Cyclin-dependent kinase 1/cyclin B IC50 = 35000.0 nM 4.46 Inhibition of CDK1/cyclin B 19906467

Literature References

PubMed DOI Target Context # Activities
10425100 10.1021/jm9900570 Tumor Cell line 2
19906467 10.1016/j.ejmech.2009.10.018 Cyclin-dependent kinase 1/cyclin B 2
19906467 10.1016/j.ejmech.2009.10.018 Glycogen synthase kinase-3 beta 2
19906467 10.1016/j.ejmech.2009.10.018 Malate dehydrogenase, mitochondrial 2
10425100 10.1021/jm9900570 Cyclin-dependent kinase 1 1
10425100 10.1021/jm9900570 HCT-116 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

Data from ChEMBL 36 via Core Engine