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Compound Detail

CHEMBL1673048

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COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1673048
Phase Preclinical
Structure Type MOL
InChI Key QRVNXVTYIYXPER-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
3.41
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.55
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 C27H31N7O3
MW 501.59
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 9.0
EC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase DCLK1
CHEMBL5683
 IC50 9.0 9.0 1.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.1 8.095 8.0 2
Mitogen-activated protein kinase 7
CHEMBL5332
 EC50 6.5 6.5 320.0 1
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 6.5 6.49 320.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.38 5.38 4170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase DCLK1 IC50 = 1.0 nM 9.0 Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid... 32530623
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 8.0 nM 8.1 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate i... 24239623
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 8.2 nM 8.09 Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r... 32530623
Mitogen-activated protein kinase 7 EC50 = 320.0 nM 6.5 Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preinc... 24239623
Mitogen-activated protein kinase 7 IC50 = 320.0 nM 6.5 Inhibition of EGF-induced BMK1 autophosphorylation in human HeLa cells by SDS-PA... 21412406
Mitogen-activated protein kinase 7 IC50 = 320.0 nM 6.5 Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5... 32530623
Mitogen-activated protein kinase 7 IC50 = 338.0 nM 6.47 Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infecte... 24239623
Bromodomain-containing protein 4 IC50 = 4170.0 nM 5.38 Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement as... 32530623

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
32530623 10.1021/acs.jmedchem.0c00596 Bromodomain-containing protein 4 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