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Compound Detail

CHEMBL1673041

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COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673041
Phase Preclinical
Structure Type MOL
InChI Key WUWXJIFZTHONGM-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.42
ALogP
8
HBA
1
HBD
83.1
PSA (Ų)
0.65
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 C24H26N6O3
MW 446.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.32

Activity Summary

IC50 5 meas. best 7.96
EC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase DCLK1
CHEMBL5683
 IC50 7.96 7.96 11.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.51 7.51 31.0 2
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 6.63 6.605 233.0 2
Mitogen-activated protein kinase 7
CHEMBL5332
 EC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase DCLK1 IC50 = 11.0 nM 7.96 Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid... 32530623
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 31.0 nM 7.51 Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r... 32530623
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 31.0 nM 7.51 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate i... 24239623
Mitogen-activated protein kinase 7 IC50 = 233.0 nM 6.63 Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infecte... 24239623
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 IC50 = 260.0 nM 6.58 Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PA... 21412406

Literature References

PubMed DOI Target Context # Activities
21412406 10.1021/ml100304b Mitogen-activated protein kinase 7 2
24239623 10.1016/j.ejmech.2013.10.052 Mitogen-activated protein kinase 7 2
32530623 10.1021/acs.jmedchem.0c00596 Serine/threonine-protein kinase DCLK1 1
32530623 10.1021/acs.jmedchem.0c00596 Mitogen-activated protein kinase 7 1
32530623 10.1021/acs.jmedchem.0c00596 Leucine-rich repeat serine/threonine-protein kinase 2 1
24239623 10.1016/j.ejmech.2013.10.052 Leucine-rich repeat serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine