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Compound Detail

CHEMBL3264257

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CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264257
Phase Preclinical
Structure Type MOL
InChI Key ILVKLFOUGPBUMK-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.64
ALogP
7
HBA
3
HBD
108.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N8
MW 374.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.91

Activity Summary

IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.52 8.495 3.0 2
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 8.19 8.17 6.5 2
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 6.96 6.96 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 3.0 nM 8.52 Inhibition of PIM1 (unknown origin) 29871845
Serine/threonine-protein kinase pim-1 IC50 = 3.4 nM 8.47 Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as su... 24775304
Serine/threonine-protein kinase pim-3 IC50 = 6.5 nM 8.19 Inhibition of PIM3 kinase (unknown origin) using 5-FAM-labeled BAD peptide as su... 24775304
Serine/threonine-protein kinase pim-3 IC50 = 7.0 nM 8.15 Inhibition of PIM3 (unknown origin) 29871845
Serine/threonine-protein kinase pim-2 IC50 = 110.0 nM 6.96 Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as su... 24775304
Serine/threonine-protein kinase pim-2 IC50 = 110.0 nM 6.96 Inhibition of PIM2 (unknown origin) 29871845

Literature References

PubMed DOI Target Context # Activities
24775304 10.1016/j.bmcl.2014.04.035 Mitogen-activated protein kinase 10 1
29871845 10.1016/j.bmcl.2018.05.054 Serine/threonine-protein kinase pim-3 1
29871845 10.1016/j.bmcl.2018.05.054 Serine/threonine-protein kinase pim-2 1
29871845 10.1016/j.bmcl.2018.05.054 Serine/threonine-protein kinase pim-1 1
24775304 10.1016/j.bmcl.2014.04.035 Caco-2 1
24775304 10.1016/j.bmcl.2014.04.035 Mitogen-activated protein kinase kinase kinase 7 1
24775304 10.1016/j.bmcl.2014.04.035 Mitogen-activated protein kinase 14 1
24775304 10.1016/j.bmcl.2014.04.035 Serine/threonine-protein kinase PLK1 1
24775304 10.1016/j.bmcl.2014.04.035 Hepatocyte growth factor receptor 1
24775304 10.1016/j.bmcl.2014.04.035 MAP kinase-activated protein kinase 2 1
24775304 10.1016/j.bmcl.2014.04.035 Vascular endothelial growth factor receptor 2 1
24775304 10.1016/j.bmcl.2014.04.035 Serine/threonine-protein kinase pim-1 1
24775304 10.1016/j.bmcl.2014.04.035 Tyrosine-protein kinase JAK2 1
24775304 10.1016/j.bmcl.2014.04.035 Interleukin-1 receptor-associated kinase 4 1
24775304 10.1016/j.bmcl.2014.04.035 Glycogen synthase kinase-3 beta 1
24775304 10.1016/j.bmcl.2014.04.035 Receptor-type tyrosine-protein kinase FLT3 1
24775304 10.1016/j.bmcl.2014.04.035 Proto-oncogene tyrosine-protein kinase Src 1
24775304 10.1016/j.bmcl.2014.04.035 CDK2/Cyclin A2 1
24775304 10.1016/j.bmcl.2014.04.035 Aurora kinase A 1
24775304 10.1016/j.bmcl.2014.04.035 Serine/threonine-protein kinase pim-3 1

Data from ChEMBL 36 via Core Engine