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Compound Detail

CHEMBL493937

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CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493937
Phase Preclinical
Structure Type MOL
InChI Key DTBFDAJNODVUMF-VOTSOKGWSA-N
4
Targets
19
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.38
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O2
MW 338.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.04

Activity Summary

IC50 19 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 7.68 6.7082 21.0 11
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.24 7.045 57.0 6
Casein kinase II subunit alpha
CHEMBL3629
 IC50 6.18 6.18 663.0 1
Casein kinase II subunit alpha'
CHEMBL4070
 IC50 6.15 6.15 701.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.65 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-2 IC50 = 21.0 nM 7.68 Inhibition of GST-tagged Pim2 preincubated for 30 mins before addition of ATP me... 19256503
Serine/threonine-protein kinase pim-2 IC50 = 40.0 nM 7.4 Inhibition of Pim2 19256503
Serine/threonine-protein kinase pim-2 IC50 = 40.0 nM 7.4 Inhibition of GST-tagged Pim2 by luciferin-luciferase reporter gene-based assay 19256503
Serine/threonine-protein kinase pim-2 IC50 = 40.0 nM 7.4 Inhibition of Pim2 in presence of 1 uM ATP 19256503
Serine/threonine-protein kinase pim-2 IC50 = 40.0 nM 7.4 Competitive inhibition of PIM2 in presence of ATP 22924342
Serine/threonine-protein kinase pim-1 IC50 = 57.0 nM 7.24 Inhibition of Pim1 in presence of 1 uM ATP 19256503
Serine/threonine-protein kinase pim-1 IC50 = 57.0 nM 7.24 Inhibition of Pim1 by luciferin-luciferase reporter gene-based assay 19256503
Serine/threonine-protein kinase pim-1 IC50 = 57.0 nM 7.24 Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubate... 22339127
Serine/threonine-protein kinase pim-1 IC50 = 57.0 nM 7.24 Competitive inhibition of PIM1 in presence of ATP 22924342
Serine/threonine-protein kinase pim-2 IC50 = 140.0 nM 6.85 Inhibition of GST-tagged Pim2 after 15 mins by scintillation counting-based comp... 19256503
Serine/threonine-protein kinase pim-2 IC50 = 153.0 nM 6.82 Inhibition of GST-tagged Pim2 after 15 mins by scintillation counting-based comp... 19256503
Serine/threonine-protein kinase pim-1 IC50 = 161.0 nM 6.79 Inhibition of Pim1 after 15 mins by scintillation counting-based competition ass... 19256503
Serine/threonine-protein kinase pim-1 IC50 = 305.0 nM 6.52 Inhibition of Pim1 after 15 mins by scintillation counting-based competition ass... 19256503
Casein kinase II subunit alpha IC50 = 663.0 nM 6.18 Inhibition of CK2alpha1 19256503
Casein kinase II subunit alpha' IC50 = 701.0 nM 6.15 Inhibition of CK2alpha2 19256503
Serine/threonine-protein kinase pim-2 IC50 = 760.0 nM 6.12 Inhibition of Pim2 in presence of 100 uM ATP 19256503
Serine/threonine-protein kinase pim-2 IC50 = 1200.0 nM 5.92 Inhibition of GST-tagged Pim2 preincubated for 30 mins before addition of ATP me... 19256503
Serine/threonine-protein kinase pim-2 IC50 = 4000.0 nM 5.4 Inhibition of GST-tagged Pim2 after 15 mins by scintillation counting-based comp... 19256503
Serine/threonine-protein kinase pim-2 IC50 = 4000.0 nM 5.4 Inhibition of GST-tagged Pim2 preincubated for 30 mins before addition of ATP me... 19256503

Literature References

PubMed DOI Target Context # Activities
19256503 10.1021/jm801242y Serine/threonine-protein kinase pim-2 12
19256503 10.1021/jm801242y Serine/threonine-protein kinase pim-1 4
19256503 10.1021/jm801242y Unchecked 4
19256503 10.1021/jm801242y No relevant target 2
19256503 10.1021/jm801242y MAP kinase-activated protein kinase 2 2
19256503 10.1021/jm801242y Tyrosine-protein kinase Lck 2
19256503 10.1021/jm801242y Cytochrome P450 3A4 2
19256503 10.1021/jm801242y Caco-2 2
19256503 10.1021/jm801242y Tyrosine-protein kinase Lyn 1
19256503 10.1021/jm801242y Focal adhesion kinase 1 1
19256503 10.1021/jm801242y Death-associated protein kinase 1 1
22924342 10.1021/jm3009234 Serine/threonine-protein kinase pim-1 1
19256503 10.1021/jm801242y Epidermal growth factor receptor 1
19256503 10.1021/jm801242y Vascular endothelial growth factor receptor 1 1
19256503 10.1021/jm801242y Receptor-interacting serine/threonine-protein kinase 4 1
19256503 10.1021/jm801242y Tyrosine-protein kinase ITK/TSK 1
19256503 10.1021/jm801242y Cytochrome P450 2D6 1
19256503 10.1021/jm801242y Cytochrome P450 2C19 1
19256503 10.1021/jm801242y Cytochrome P450 2C9 1
19256503 10.1021/jm801242y Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine