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

CHEMBL1673052

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(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673052
Phase Preclinical
Structure Type MOL
InChI Key YYTFTZONXCQXLW-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.12
ALogP
8
HBA
1
HBD
77.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N7O2
MW 487.61
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.28

Activity Summary

IC50 6 meas. best 7.15
EC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase DCLK1
CHEMBL5683
 IC50 7.15 7.15 71.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 7.01 6.8867 98.0 3
Mitogen-activated protein kinase 7
CHEMBL5332
 EC50 6.64 6.64 230.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 6.54 6.49 289.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase DCLK1 IC50 = 71.0 nM 7.15 Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid... 32530623
Mitogen-activated protein kinase 7 IC50 = 98.0 nM 7.01 Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5... 32530623
Mitogen-activated protein kinase 7 IC50 = 98.0 nM 7.01 Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infecte... 24239623
Mitogen-activated protein kinase 7 EC50 = 230.0 nM 6.64 Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preinc... 24239623
Mitogen-activated protein kinase 7 IC50 = 230.0 nM 6.64 Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PA... 21412406
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 289.0 nM 6.54 Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r... 32530623
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 360.0 nM 6.44 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate i... 24239623

Literature References

PubMed DOI Target Context # Activities
21412406 10.1021/ml100304b Mitogen-activated protein kinase 7 2
32530623 10.1021/acs.jmedchem.0c00596 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 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