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Compound Detail

CHEMBL1673040

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COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673040
Phase Preclinical
Structure Type MOL
InChI Key YSFFGUHMDPYPAW-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
3.55
ALogP
8
HBA
2
HBD
94.1
PSA (Ų)
0.61
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 C25H28N6O3
MW 460.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.97

Activity Summary

IC50 5 meas. best 7.85
Kd 2 meas. best 7.24
EC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.85 7.81 14.1 2
Mitogen-activated protein kinase 7
CHEMBL5332
 Kd 7.24 7.24 57.0 1
Unchecked
CHEMBL612545
 Kd 7.24 7.24 57.0 1
Serine/threonine-protein kinase DCLK1
CHEMBL5683
 IC50 7.01 7.01 97.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 EC50 6.62 6.62 240.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 6.62 6.575 240.0 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 = 14.1 nM 7.85 Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r... 32530623
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 17.0 nM 7.77 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate i... 24239623
Mitogen-activated protein kinase 7 Kd = 57.0 nM 7.24 In vitro Erk5 : In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd va... -
Unchecked Kd = 57.0 nM 7.24 In vitro Erk5 : In vitro Erk5 binding assay: Ambit Kd values in nanomolar. Kd va... -
Serine/threonine-protein kinase DCLK1 IC50 = 97.0 nM 7.01 Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid... 32530623
Mitogen-activated protein kinase 7 EC50 = 240.0 nM 6.62 Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preinc... 24239623
Mitogen-activated protein kinase 7 IC50 = 240.0 nM 6.62 Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PA... 21412406
Mitogen-activated protein kinase 7 IC50 = 297.0 nM 6.53 Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infecte... 24239623

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