Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5687018

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5687018
Phase Preclinical
Structure Type MOL
InChI Key OXSKLFUMHBJZNS-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

624.8
MW (Da)
4.75
ALogP
9
HBA
1
HBD
97.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H44N8O3
MW 624.79
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -1.12

Activity Summary

IC50 4 meas. best 7.21
EC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.21 6.84 61.0 2
Mitogen-activated protein kinase 7
CHEMBL5332
 EC50 7.1 7.075 80.0 2
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 7.09 6.94 82.0 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 = 61.0 nM 7.21 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate i... 24239623
Mitogen-activated protein kinase 7 EC50 = 80.0 nM 7.1 Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preinc... 24239623
Mitogen-activated protein kinase 7 IC50 = 82.0 nM 7.09 Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infecte... 24239623
Mitogen-activated protein kinase 7 EC50 = 90.0 nM 7.05 ERK5 Kinase Activity In Vitro Assay: Kinase activity was determined in an assay ... -
Mitogen-activated protein kinase 7 IC50 = 162.0 nM 6.79 ERK5 Kinase Activity In Vitro Assay: Kinase activity was determined in an assay ... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 339.0 nM 6.47 Adaptor Kinase Assay of LRRK2 [G2019S]: In vitro kinase assays were conducted at... -

Literature References

PubMed DOI Target Context # Activities
24239623 10.1016/j.ejmech.2013.10.052 Tyrosine-protein kinase ABL1 16
24239623 10.1016/j.ejmech.2013.10.052 Epidermal growth factor receptor 15
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 Ribosomal protein S6 kinase alpha-3 6
24239623 10.1016/j.ejmech.2013.10.052 Unchecked 6
24239623 10.1016/j.ejmech.2013.10.052 Serine/threonine-protein kinase tousled-like 1 5
24239623 10.1016/j.ejmech.2013.10.052 Serine/threonine-protein kinase Nek9 5
24239623 10.1016/j.ejmech.2013.10.052 Serine/threonine-protein kinase 10 5
24239623 10.1016/j.ejmech.2013.10.052 5'-AMP-activated protein kinase catalytic subunit alpha-2 5
24239623 10.1016/j.ejmech.2013.10.052 5'-AMP-activated protein kinase catalytic subunit alpha-1 5
24239623 10.1016/j.ejmech.2013.10.052 Mitogen-activated protein kinase kinase kinase 2 5
24239623 10.1016/j.ejmech.2013.10.052 Tyrosine-protein kinase JAK1 5
24239623 10.1016/j.ejmech.2013.10.052 Hepatocyte growth factor receptor 5
24239623 10.1016/j.ejmech.2013.10.052 Mitogen-activated protein kinase 14 5
24239623 10.1016/j.ejmech.2013.10.052 Ribosomal protein S6 kinase alpha-1 5
24239623 10.1016/j.ejmech.2013.10.052 eIF-2-alpha kinase GCN2 4
24239623 10.1016/j.ejmech.2013.10.052 Calcium/calmodulin-dependent protein kinase type II subunit gamma 4
24239623 10.1016/j.ejmech.2013.10.052 Cyclin-dependent kinase 11B 4

Data from ChEMBL 36 via Core Engine