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Compound Detail

CHEMBL2381339

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COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N1CCc3cccc(c31)C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381339
Phase Preclinical
Structure Type MOL
InChI Key UWHQAHZPBAISBU-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

582.7
MW (Da)
3.37
ALogP
9
HBA
1
HBD
97.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N8O3
MW 582.71
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.21

Activity Summary

IC50 4 meas. best 8.3
EC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.3 8.3 5.0 2
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 6.7 6.7 199.0 2
Mitogen-activated protein kinase 7
CHEMBL5332
 EC50 6.58 6.58 260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 5.0 nM 8.3 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate i... 24239623
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 5.0 nM 8.3 Adaptor Kinase Assay of LRRK2 [G2019S]: In vitro kinase assays were conducted at... -
Mitogen-activated protein kinase 7 IC50 = 199.0 nM 6.7 Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infecte... 24239623
Mitogen-activated protein kinase 7 IC50 = 199.0 nM 6.7 ERK5 Kinase Activity In Vitro Assay: Kinase activity was determined in an assay ... -
Mitogen-activated protein kinase 7 EC50 = 260.0 nM 6.58 Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preinc... 24239623
Mitogen-activated protein kinase 7 EC50 = 260.0 nM 6.58 ERK5 Kinase Activity In Vitro Assay: Kinase activity was determined in an assay ... -

Literature References

PubMed DOI Target Context # Activities
24239623 10.1016/j.ejmech.2013.10.052 Leucine-rich repeat serine/threonine-protein kinase 2 15
24239623 10.1016/j.ejmech.2013.10.052 Tyrosine-protein kinase ABL1 15
24239623 10.1016/j.ejmech.2013.10.052 Epidermal growth factor receptor 12
24239623 10.1016/j.ejmech.2013.10.052 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
24239623 10.1016/j.ejmech.2013.10.052 Mast/stem cell growth factor receptor Kit 8
24239623 10.1016/j.ejmech.2013.10.052 Receptor-type tyrosine-protein kinase FLT3 7
24239623 10.1016/j.ejmech.2013.10.052 Proto-oncogene tyrosine-protein kinase receptor Ret 4
24239623 10.1016/j.ejmech.2013.10.052 Mitogen-activated protein kinase 7 3
24239623 10.1016/j.ejmech.2013.10.052 Hepatocyte growth factor receptor 3
24239623 10.1016/j.ejmech.2013.10.052 Serine/threonine-protein kinase B-raf 2
24239623 10.1016/j.ejmech.2013.10.052 Cyclin-dependent kinase 11B 2
24239623 10.1016/j.ejmech.2013.10.052 Serine/threonine-protein kinase N1 2
24239623 10.1016/j.ejmech.2013.10.052 Tyrosine-protein kinase JAK1 2
24239623 10.1016/j.ejmech.2013.10.052 Ribosomal protein S6 kinase alpha-5 2
24239623 10.1016/j.ejmech.2013.10.052 Ribosomal protein S6 kinase alpha-6 2
24239623 10.1016/j.ejmech.2013.10.052 Ribosomal protein S6 kinase alpha-1 2
24239623 10.1016/j.ejmech.2013.10.052 Fibroblast growth factor receptor 3 2
24239623 10.1016/j.ejmech.2013.10.052 Ribosomal protein S6 kinase alpha-4 2
24239623 10.1016/j.ejmech.2013.10.052 Ribosomal protein S6 kinase alpha-2 2
24239623 10.1016/j.ejmech.2013.10.052 Non-receptor tyrosine-protein kinase TYK2 2

Data from ChEMBL 36 via Core Engine